material

Eu(MnSb)2

ID:

mp-582227

DOI:

10.17188/1276959

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Europium dimanganese diantimonide Europium manganese antimonide (1/2/2)

Material Details

Final Magnetic Moment
15.662 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
-0.208 eV

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

Energy Above Hull / Atom
0.217 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
6.21 g/cm3

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

Decomposes To
EuSb2 + Mn
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]
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.002 208.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 122.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.004 52.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.005 226.8
LiF (mp-1138) <1 0 0> <1 1 0> 0.005 301.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.012 180.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.015 226.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.017 226.8
Si (mp-149) <1 0 0> <1 1 0> 0.018 60.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.018 52.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.020 226.8
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.020 60.2
Ge (mp-32) <1 0 0> <1 1 0> 0.021 301.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.024 226.8
GaP (mp-2490) <1 0 0> <1 1 0> 0.024 60.2
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.032 139.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.036 173.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.037 226.8
Si (mp-149) <1 1 1> <0 0 1> 0.037 52.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.038 278.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.038 226.8
SiC (mp-7631) <1 0 1> <1 1 0> 0.039 240.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.041 52.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.042 278.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.047 312.8
C (mp-48) <1 0 0> <1 0 0> 0.050 173.8
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.050 60.2
GaAs (mp-2534) <1 0 0> <1 1 0> 0.051 301.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.052 250.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.053 226.8
AlN (mp-661) <1 1 1> <0 0 1> 0.057 226.8
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.058 188.0
Au (mp-81) <1 1 1> <0 0 1> 0.059 122.1
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.060 250.7
Ni (mp-23) <1 1 0> <1 0 1> 0.062 350.0
Cu (mp-30) <1 0 0> <1 0 0> 0.063 278.0
Cu (mp-30) <1 1 0> <1 0 0> 0.065 278.0
WS2 (mp-224) <0 0 1> <1 0 1> 0.067 194.4
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.067 194.4
C (mp-48) <1 1 1> <1 0 1> 0.070 272.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.071 278.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.072 69.5
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.077 272.2
Ge (mp-32) <1 1 1> <0 0 1> 0.077 226.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.077 243.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.078 301.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.080 69.5
Mg (mp-153) <0 0 1> <1 0 1> 0.082 194.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.097 347.5
Ag (mp-124) <1 1 0> <1 0 0> 0.100 243.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 23 30 8 -0 -0
23 63 30 -8 0 -0
30 30 64 0 0 -0
8 -8 0 22 -0 0
-0 0 0 -0 22 8
-0 -0 -0 0 8 20
Compliance Tensor Sij (10-12Pa-1)
23.2 -6.2 -7.8 -11.2 0 0
-6.2 23.2 -7.8 11.2 0 0
-7.8 -7.8 22.7 0 0 0
-11.2 11.2 0 53.6 0 0
0 0 0 0 53.6 -22.4
0 0 0 0 -22.4 58.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Eu Mn_pv Sb
Final Energy/Atom
-7.5839 eV
Corrected Energy
-37.9194 eV
-37.9194 eV = -37.9194 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100584
  • 380374

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)