material

CeAu

ID:

mp-1018087

DOI:

10.17188/1350256


Material Details

Final Magnetic Moment
-1.862 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
-0.628 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
10.66 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
Cmcm [63]
Hall
-C 2c 2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.009 222.5
C (mp-48) <1 0 0> <0 1 1> 0.014 96.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.014 267.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.020 311.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.027 238.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.027 222.5
CdTe (mp-406) <1 1 1> <1 1 0> 0.033 228.4
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.033 144.4
InSb (mp-20012) <1 1 1> <1 1 0> 0.034 228.4
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.035 348.4
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.040 220.0
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.043 238.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.048 133.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.051 133.5
Ge (mp-32) <1 0 0> <0 0 1> 0.051 133.5
CdS (mp-672) <1 0 0> <0 1 0> 0.058 256.7
C (mp-66) <1 1 1> <0 1 0> 0.063 311.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.066 256.7
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.068 91.7
Mg (mp-153) <0 0 1> <0 1 0> 0.071 183.4
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.072 311.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.072 280.2
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.075 311.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.076 133.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.076 270.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.092 280.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.101 256.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.103 133.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.104 324.5
Al (mp-134) <1 1 0> <0 1 0> 0.105 256.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.106 89.0
Si (mp-149) <1 1 1> <0 1 0> 0.107 256.7
Si (mp-149) <1 0 0> <0 0 1> 0.112 89.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.116 183.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.117 183.4
BN (mp-984) <1 0 0> <0 1 1> 0.119 96.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.121 222.5
LiF (mp-1138) <1 1 0> <0 1 0> 0.122 256.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.125 222.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.126 128.3
CdS (mp-672) <1 1 1> <0 1 0> 0.130 311.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.134 222.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.135 324.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.139 133.5
Te2W (mp-22693) <1 0 0> <1 1 1> 0.139 289.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.144 140.1
TePb (mp-19717) <1 1 0> <0 1 0> 0.144 183.4
CdS (mp-672) <0 0 1> <1 1 1> 0.146 217.2
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.157 128.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.161 256.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 59 52 0 0 0
59 111 51 0 0 0
52 51 76 0 0 0
0 0 0 6 0 0
0 0 0 0 35 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
18.2 -5.7 -8.6 0 0 0
-5.7 14.8 -6 0 0 0
-8.6 -6 23 0 0 0
0 0 0 153.9 0 0
0 0 0 0 28.3 0
0 0 0 0 0 44.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
1.97
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ce Au
Final Energy/Atom
-5.2355 eV
Corrected Energy
-20.9420 eV
-20.9420 eV = -20.9420 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)