material

TbMnO3

ID:

mp-22055


Tags: Terbium manganate(III)

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-3.031 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
7.37 g/cm3

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

Decomposes To
Stable
Band Gap
1.494 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

Electronic Structure

Topological data for ICSD ID 157394 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

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.

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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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YMnO3 (mp-25025) 0.0278 0.023 3
DyMnO3 (mp-25019) 0.0450 0.022 3
YMnO3 (mvc-10856) 0.1240 0.023 3
HoMnO3 (mp-25031) 0.0918 0.029 3
DyMnO3 (mp-690485) 0.0712 0.022 3
CaPr(SbO3)2 (mvc-9278) 0.4067 0.198 4
HoMgMn2O6 (mvc-10195) 0.4146 0.083 4
HoZn(CoO3)2 (mvc-10230) 0.3213 0.152 4
HoMgV2O6 (mvc-10206) 0.3778 0.056 4
HoMg(CoO3)2 (mvc-10209) 0.2867 0.141 4
Pb3O4 (mp-636813) 0.7496 0.038 2
Mn3O4 (mp-25696) 0.6625 0.053 2
Al2O3 (mp-642363) 0.7100 0.280 2
Cr3C2 (mp-570112) 0.7464 0.030 2
Mn3O4 (mp-715570) 0.6705 0.053 2
Ca5Y3Ti5Mn3O24 (mp-743716) 0.4263 0.020 5
CaDyMnSnO6 (mp-706325) 0.3181 0.052 5
CaSmMnSnO6 (mp-698702) 0.3213 0.048 5
CaLaFeAgO6 (mvc-8977) 0.4066 0.055 5
CaLaCrSbO6 (mvc-9973) 0.4072 0.102 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Tb_3 Mn_pv O
Final Energy/Atom
-8.0136 eV
Corrected Energy
-175.1874 eV
Uncorrected energy = -160.2714 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV Corrected energy = -175.1874 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 252442
  • 92084
  • 15720
  • 157394
  • 92078
Submitted by
User remarks:
  • Terbium manganate(III)

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)