material

Sr(MgAs)2

ID:

mp-867194

DOI:

10.17188/1311850

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

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
-0.966 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
1.346 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
  • 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.4
Ag (mp-124) <1 1 1> <0 0 1> 0.003 119.6
C (mp-48) <0 0 1> <0 0 1> 0.003 68.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 68.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.005 17.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.006 273.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.015 324.7
Cu (mp-30) <1 1 1> <0 0 1> 0.018 68.4
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.023 229.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.023 165.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.024 198.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.027 256.4
Au (mp-81) <1 1 1> <0 0 1> 0.028 119.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.033 222.2
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.035 229.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.038 165.5
Cu (mp-30) <1 0 0> <0 0 1> 0.038 273.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.047 51.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.050 256.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.050 222.2
Si (mp-149) <1 1 1> <0 0 1> 0.051 51.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.052 286.6
SiC (mp-7631) <1 0 1> <1 1 1> 0.052 239.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.064 364.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.077 231.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.079 324.7
Si (mp-149) <1 0 0> <0 0 1> 0.085 324.7
AlN (mp-661) <1 0 1> <1 0 0> 0.102 198.6
CdS (mp-672) <1 0 1> <1 1 0> 0.103 229.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.106 260.7
BN (mp-984) <1 0 0> <1 1 0> 0.106 57.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.111 273.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.112 273.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.115 256.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.115 364.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.116 273.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.116 51.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.121 256.4
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.122 136.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.125 205.1
Au (mp-81) <1 1 0> <1 1 1> 0.128 299.1
Ni (mp-23) <1 1 0> <1 0 0> 0.131 264.7
MgO (mp-1265) <1 0 0> <1 1 1> 0.134 239.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.140 136.7
C (mp-48) <1 0 0> <1 1 0> 0.145 57.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.153 68.4
Ni (mp-23) <1 1 1> <1 0 1> 0.156 149.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.161 132.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.164 256.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.165 273.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 28 24 -3 0 0
28 95 24 3 0 0
24 24 86 0 0 0
-3 3 0 38 0 0
0 0 0 0 38 -3
0 0 0 0 -3 34
Compliance Tensor Sij (10-12Pa-1)
12.1 -2.9 -2.6 1.3 0 0
-2.9 12.1 -2.6 -1.3 0 0
-2.6 -2.6 13 0 0 0
1.3 -1.3 0 26.5 0 0
0 0 0 0 26.5 2.5
0 0 0 0 2.5 30
Shear Modulus GV
35 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.81 0.00 -0.00
0.00 8.81 0.00
-0.00 -0.00 8.92
Dielectric Tensor εij (total)
14.67 0.00 -0.00
0.00 14.67 -0.00
-0.00 -0.00 16.82
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.85
Polycrystalline dielectric constant εpoly
(total)
15.39
Refractive Index n
2.97
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
132
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Mg_pv As
Final Energy/Atom
-3.8032 eV
Corrected Energy
-19.0162 eV
-19.0162 eV = -19.0162 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610831
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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)