material

Eu(MnAs)2

ID:

mp-20128

DOI:

10.17188/1195272

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in volume during relaxation.

Tags: Europium dimanganese diarsenide

Material Details

Final Magnetic Moment
-12.103 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
-0.507 eV

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

Energy Above Hull / Atom
0.059 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
6.87 g/cm3

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

Decomposes To
MnAs + Mn + Eu4As3
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
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%)

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 167.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 167.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 265.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 265.2
C (mp-66) <1 1 1> <0 0 1> 0.001 265.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 265.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 181.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.005 125.6
Mg (mp-153) <0 0 1> <0 0 1> 0.007 167.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.008 125.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.009 55.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.018 205.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.023 125.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.024 125.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.025 265.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.025 181.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.030 247.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.030 111.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.038 223.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.038 265.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.041 222.8
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.043 154.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.046 228.8
BN (mp-984) <0 0 1> <0 0 1> 0.049 167.5
GaN (mp-804) <1 0 0> <1 0 1> 0.052 254.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.054 181.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.057 265.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.059 265.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.061 83.8
CdS (mp-672) <0 0 1> <0 0 1> 0.064 181.5
InP (mp-20351) <1 0 0> <1 0 1> 0.067 286.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.068 286.5
BN (mp-984) <1 0 0> <0 0 1> 0.071 251.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.077 228.8
Mg (mp-153) <1 1 0> <0 0 1> 0.082 293.1
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.084 247.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.084 265.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.085 314.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.087 254.6
InP (mp-20351) <1 1 1> <0 0 1> 0.092 181.5
GaN (mp-804) <0 0 1> <0 0 1> 0.093 167.5
AlN (mp-661) <1 1 1> <1 0 1> 0.098 254.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.098 254.6
Ni (mp-23) <1 1 0> <0 0 1> 0.099 69.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.107 198.2
AlN (mp-661) <1 0 0> <0 0 1> 0.107 139.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.110 223.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.114 286.5
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.119 350.1
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.125 198.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 21 35 -18 0 0
21 95 35 18 0 0
35 35 112 0 0 0
-18 18 0 41 0 -0
0 -0 0 0 41 -18
0 -0 0 0 -18 37
Compliance Tensor Sij (10-12Pa-1)
14 -3.3 -3.3 7.8 0 0
-3.3 14 -3.3 -7.8 0 0
-3.3 -3.3 11 0 0 0
7.8 -7.8 0 31.2 0 0
0 0 0 0 31.2 15.5
0 0 0 0 15.5 34.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mn_pv As Eu
Final Energy/Atom
-8.0958 eV
Corrected Energy
-40.4791 eV
-40.4791 eV = -40.4791 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100583

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)