material

TbMnO3

ID:

mp-25030

DOI:

10.17188/1200431


Tags: Terbium manganate(III)

Material Details

Final Magnetic Moment
16.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.047 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
7.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.402 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.005 282.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.006 54.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.007 219.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.010 160.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.013 282.8
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.014 204.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.020 282.8
SiC (mp-11714) <1 0 0> <0 1 0> 0.038 281.5
InAs (mp-20305) <1 1 0> <0 1 0> 0.050 160.9
TiO2 (mp-390) <0 0 1> <0 1 0> 0.053 201.1
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.063 160.9
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.066 40.2
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.082 204.1
TePb (mp-19717) <1 1 0> <0 1 0> 0.088 120.7
ZnO (mp-2133) <1 1 0> <0 1 0> 0.090 120.7
C (mp-66) <1 1 0> <0 1 0> 0.091 160.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.098 220.8
SiC (mp-8062) <1 1 0> <0 1 0> 0.102 80.4
InP (mp-20351) <1 0 0> <1 0 0> 0.107 176.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.107 94.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.109 345.6
C (mp-66) <1 0 0> <1 1 1> 0.109 202.5
SiC (mp-7631) <1 1 0> <0 1 0> 0.112 80.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.113 157.1
SiC (mp-11714) <1 1 0> <0 1 0> 0.119 160.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.122 282.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.126 282.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.126 282.8
AlN (mp-661) <1 0 1> <0 0 1> 0.133 125.7
Mg (mp-153) <0 0 1> <0 0 1> 0.153 282.8
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.153 281.5
GaTe (mp-542812) <0 1 0> <0 0 1> 0.162 188.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.164 238.9
AlN (mp-661) <1 1 0> <0 1 0> 0.168 80.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.169 271.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.170 201.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.170 94.3
AlN (mp-661) <1 0 0> <1 0 1> 0.173 108.4
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.188 306.2
GaSe (mp-1943) <0 0 1> <0 1 0> 0.198 201.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.201 179.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.207 281.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.215 219.9
BN (mp-984) <1 1 1> <0 1 0> 0.221 201.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.222 179.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.224 282.8
GaN (mp-804) <0 0 1> <0 0 1> 0.224 282.8
CdS (mp-672) <1 1 1> <0 0 1> 0.227 157.1
CdSe (mp-2691) <1 1 0> <0 1 0> 0.228 160.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.236 202.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 136 95 0 0 0
136 255 112 0 0 0
95 112 248 0 0 0
0 0 0 71 0 0
0 0 0 0 70 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
7.6 -3.4 -1.3 0 0 0
-3.4 6.4 -1.6 0 0 0
-1.3 -1.6 5.3 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.3 0
0 0 0 0 0 11.2
Shear Modulus GV
71 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv Tb_3
Final Energy/Atom
-8.0082 eV
Corrected Energy
-175.3155 eV
-175.3155 eV = -160.1646 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15720
  • 157394
  • 92084
  • 92078

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)