material

Pm2O3

ID:

mp-547622

DOI:

10.17188/1343573

Warnings: [?]
  1. Structure has been removed in the 2012 version of ICSD.

Tags: Promethium oxide - A

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.819 eV

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

Energy Above Hull / Atom
0.035 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
7.34 g/cm3

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

Decomposes To
Pm2O3
Band Gap
3.867 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.001 88.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.002 346.5
Mg (mp-153) <0 0 1> <0 0 1> 0.002 113.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 88.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.008 12.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.011 138.6
CdS (mp-672) <1 0 1> <1 1 1> 0.014 293.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.015 346.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.019 200.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.020 164.6
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.020 289.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.024 92.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.024 202.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.025 101.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.025 207.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.025 184.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.029 113.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.030 113.9
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.039 209.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.040 280.0
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.044 342.4
BN (mp-984) <0 0 1> <0 0 1> 0.048 38.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.051 240.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.051 202.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.060 303.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.064 139.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.072 210.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.073 265.9
Si (mp-149) <1 1 0> <1 0 1> 0.076 210.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.077 38.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.078 38.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.081 202.6
C (mp-48) <1 0 1> <0 0 1> 0.085 240.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.093 254.1
Cu (mp-30) <1 1 0> <1 0 1> 0.093 184.4
Mg (mp-153) <1 1 0> <1 0 1> 0.106 263.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.107 254.1
BN (mp-984) <1 0 1> <0 0 1> 0.113 139.3
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.121 210.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.125 200.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.130 184.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.135 316.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.135 202.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.139 346.5
BN (mp-984) <1 1 0> <0 0 1> 0.141 101.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.143 88.6
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.143 254.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.147 184.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.148 38.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.155 303.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 130 87 40 0 0
130 222 87 -40 -0 0
87 87 151 0 0 0
40 -40 0 67 0 -0
0 -0 0 0 67 40
0 0 0 -0 40 46
Compliance Tensor Sij (10-12Pa-1)
13.3 -9.3 -2.3 -13.5 0 0
-9.3 13.3 -2.3 13.5 0 0
-2.3 -2.3 9.3 0 0 0
-13.5 13.5 0 31 0 0
0 0 0 0 31 -27
0 0 0 0 -27 45.2
Shear Modulus GV
56 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
4.73
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: O Pm_3 O
Final Energy/Atom
-8.2579 eV
Corrected Energy
-43.3963 eV
-43.3963 eV = -41.2894 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96200
  • 160209
  • 647285

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)