material

Tb
ID:

mp-11698
DOI:

10.17188/1188290

Tags: High pressure experimental phase Terbium - HP Terbium

Material Details

Final Magnetic Moment
0.005 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.000 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.23 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 652942 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.028 278.6
PbSe (mp-2201) <1 1 0> <1 1 0> -0.027 160.8
GaSb (mp-1156) <1 1 0> <1 1 0> -0.022 160.8
CdSe (mp-2691) <1 1 0> <1 1 0> -0.017 160.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 212.2
C (mp-48) <0 0 1> <0 0 1> 0.000 100.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 212.2
Au (mp-81) <1 1 1> <0 0 1> 0.001 212.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 212.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 212.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 160.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 33.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 33.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.002 189.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 212.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 33.5
Ag (mp-124) <1 1 1> <0 0 1> 0.002 212.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.003 160.8
AlN (mp-661) <0 0 1> <0 0 1> 0.003 33.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.003 160.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.004 189.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.004 301.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.005 122.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.006 44.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.007 11.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.007 78.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.008 268.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.008 268.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.008 145.2
Al (mp-134) <1 1 1> <0 0 1> 0.009 346.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.009 44.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.010 268.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.010 268.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.011 78.2
Si (mp-149) <1 1 1> <0 0 1> 0.011 212.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.011 268.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.012 212.2
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.012 290.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.012 346.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.013 78.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.014 122.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.014 78.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.015 78.2
Ni (mp-23) <1 1 1> <0 0 1> 0.015 145.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.016 178.7
CdS (mp-672) <0 0 1> <0 0 1> 0.017 44.7
AlN (mp-661) <1 0 0> <0 0 1> 0.018 122.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.018 189.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.019 145.2
Up to 50 entries displayed.
†minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.98 J/m2 (0.06 eV/Å2)
Weighted work function Φ
2.98 eV
Shape factor η
5.31
Surface energy anisotropy αγ
0.019
Miller Indices
(hklm) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(0001) 0.97, 0.06 3.20 0.26
(1012) 0.98, 0.06 2.94 0.61
(1120) 1.02, 0.06 2.87 0.03
(2131) 1.02, 0.06 2.68 0.06
(2021) 1.03, 0.06 2.95 0.00
(2132) 1.03, 0.06 2.58 0.02
(2241) 1.04, 0.06 2.53 0.00
(1121) 1.04, 0.06 2.66 0.01
(1011) 1.05, 0.07 2.92 0.00
(2130) 1.05, 0.07 2.55 0.00
(1010) 1.06, 0.07 2.90 0.00
(2112) 1.06, 0.07 2.53 0.01

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
77 22 19 4 0 0
22 77 19 -4 0 0
19 19 84 0 0 0
4 -4 0 23 0 0
0 0 0 0 23 4
0 0 0 0 4 27
Compliance Tensor Sij (10-12Pa-1)
14.9 -3.9 -2.5 -3.6 0 0
-3.9 14.9 -2.5 3.6 0 0
-2.5 -2.5 13.1 0 0 0
-3.6 3.6 0 45.3 0 0
0 0 0 0 45.3 -7.2
0 0 0 0 -7.2 37.7
Shear Modulus GV
26 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.23

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.630 32.084 2.246 2.641
pack_evans_james -4.630 32.083 0.249 2.218
vinet -4.630 32.078 2.265 3.353
tait -4.630 32.069 0.253 4.303
birch_euler -4.630 32.075 0.283 -0.746
pourier_tarantola -4.630 32.079 0.042 1.228
birch_lagrange -4.633 32.089 0.151 5.058
murnaghan -4.629 32.099 0.245 2.155
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2244 0.028 4
CrFeCoNi (mp-1012640) 0.2608 0.065 4
CrFeCoNi (mp-1096923) 0.3753 0.193 4
Mg3In (mp-697180) 0.0646 0.005 2
MgAu3 (mp-30408) 0.1061 0.000 2
HfPd3 (mp-11453) 0.0554 0.000 2
ZrPd3 (mp-30842) 0.0792 0.000 2
HfPt3 (mp-11456) 0.0706 0.000 2
Pr (mp-981544) 0.0130 0.004 1
Re (mp-975065) 0.0029 0.019 1
Li (mp-1018134) 0.0114 0.000 1
Rb (mp-867126) 0.0010 0.024 1
Ho (mp-10659) 0.0073 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Tb_3
Final Energy/Atom
-4.6344 eV
Corrected Energy
-13.9031 eV
-13.9031 eV = -13.9031 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 652944
  • 652942
  • 52497
Submitted by
User remarks:
  • Terbium

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)