material

TbMn2O5

ID:

mp-25028

DOI:

10.17188/1200428


Tags: Terbium manganese(III) manganese(IV) oxide

Material Details

Final Magnetic Moment
28.000 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
-2.662 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
6.30 g/cm3

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

Decomposes To
Stable
Band Gap
1.082 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
Pbam [55]
Hall
-P 2 2ab
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]
PbS (mp-21276) <1 1 0> <1 0 1> 0.014 153.1
Al (mp-134) <1 1 1> <1 0 0> 0.015 253.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.022 253.8
C (mp-48) <0 0 1> <1 0 0> 0.027 63.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.035 76.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.038 213.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.048 153.1
Ge (mp-32) <1 1 0> <0 1 1> 0.049 328.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.055 273.9
GaAs (mp-2534) <1 1 0> <0 1 1> 0.056 328.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.059 241.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.065 229.6
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.072 328.2
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.074 328.2
AlN (mp-661) <1 1 0> <1 0 0> 0.076 190.4
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.077 199.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.078 317.3
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.083 213.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.089 171.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.089 317.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.092 199.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.093 199.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.095 213.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.096 299.5
Ni (mp-23) <1 1 0> <1 0 0> 0.104 317.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.114 190.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.120 253.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.138 213.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.138 190.4
C (mp-48) <1 0 0> <0 0 1> 0.140 171.1
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.148 229.6
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.148 131.3
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.149 196.9
TiO2 (mp-390) <1 0 0> <0 1 1> 0.158 328.2
Mg (mp-153) <1 1 0> <1 0 1> 0.158 229.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.168 128.3
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.168 229.6
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.169 65.6
Mg (mp-153) <1 0 0> <0 0 1> 0.173 213.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.180 213.9
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.183 348.4
GaAs (mp-2534) <1 0 0> <0 1 1> 0.188 65.6
KCl (mp-23193) <1 0 0> <0 1 0> 0.194 248.9
Al (mp-134) <1 0 0> <0 1 1> 0.195 65.6
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.196 328.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.198 299.5
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.198 76.5
TiO2 (mp-390) <0 0 1> <0 1 1> 0.205 131.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.207 213.9
Ag (mp-124) <1 0 0> <0 1 0> 0.208 298.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 98 108 0 0 0
98 320 105 0 0 0
108 105 315 0 0 0
0 0 0 84 0 0
0 0 0 0 75 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
7.5 -1.6 -2 0 0 0
-1.6 3.9 -0.7 0 0 0
-2 -0.7 4.1 0 0 0
0 0 0 11.9 0 0
0 0 0 0 13.4 0
0 0 0 0 0 14
Shear Modulus GV
80 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
8
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv Tb_3
Final Energy/Atom
-7.7561 eV
Corrected Energy
-275.6867 eV
-275.6867 eV = -248.1941 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84353

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)