material

Mg3As2
ID:

mp-7891
DOI:

10.17188/1307776

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
NM
Formation Energy / Atom
-0.607 eV

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

Energy Above Hull / Atom
0.018 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
3.41 g/cm3

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

Decomposes To
Mg3As2
Band Gap
0.871 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 304.3
WS2 (mp-224) <1 0 0> <1 1 1> 0.000 317.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 304.3
Ni (mp-23) <1 1 1> <0 0 1> 0.002 64.1
BN (mp-984) <1 0 0> <1 0 1> 0.003 232.6
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.004 232.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.004 232.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.006 232.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.008 112.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.009 262.0
Si (mp-149) <1 1 1> <0 0 1> 0.011 208.2
GaN (mp-804) <1 0 0> <0 0 1> 0.012 336.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.014 208.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.014 304.3
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.016 265.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.016 201.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.025 272.3
Ag (mp-124) <1 1 1> <0 0 1> 0.031 208.2
Al (mp-134) <1 1 1> <0 0 1> 0.031 112.1
Au (mp-81) <1 0 0> <1 0 1> 0.036 365.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.038 208.2
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.040 232.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.044 224.2
Ag (mp-124) <1 0 0> <1 0 1> 0.045 365.5
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.050 265.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.051 320.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.055 262.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.057 144.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.063 160.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.067 128.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.068 208.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.069 208.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.070 128.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.071 302.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.074 272.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.075 208.2
C (mp-48) <0 0 1> <0 0 1> 0.076 16.0
AlN (mp-661) <1 1 0> <0 0 1> 0.081 192.2
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.083 232.6
PbS (mp-21276) <1 1 0> <0 0 1> 0.084 256.3
Au (mp-81) <1 1 1> <0 0 1> 0.084 208.2
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.087 232.6
GaAs (mp-2534) <1 1 0> <1 0 1> 0.094 232.6
Mg (mp-153) <1 1 1> <1 0 1> 0.095 365.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.097 349.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.103 262.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.106 208.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.114 176.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.115 208.2
Ge (mp-32) <1 1 0> <1 0 1> 0.120 232.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
96 47 28 13 0 0
47 96 28 -13 0 0
28 28 90 0 0 0
13 -13 0 24 0 0
0 0 0 0 24 13
0 0 0 0 13 25
Compliance Tensor Sij (10-12Pa-1)
18.4 -10.4 -2.4 -15.9 0.0 0.0
-10.4 18.4 -2.4 15.9 -0.0 0.0
-2.4 -2.4 12.6 0.0 -0.0 -0.0
-15.9 15.9 0.0 59.7 0.0 -0.0
0.0 -0.0 -0.0 0.0 59.7 -31.8
0.0 0.0 -0.0 -0.0 -31.8 57.5
Shear Modulus GV
26 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
1.97
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
10.63 0.00 0.00
0.00 10.63 0.00
0.00 0.00 12.60
Dielectric Tensor εij (total)
25.14 0.00 0.00
0.00 25.14 0.00
0.00 0.00 28.31
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
11.29
Polycrystalline dielectric constant εpoly
(total)
26.20
Refractive Index n
3.36
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2NiO2 (mp-19308) 0.1614 0.003 3
Mg2ZnAs2 (mp-1017630) 0.1399 0.162 3
Li2CoO2 (mp-775097) 0.1379 0.039 3
Li2VO2 (mp-774411) 0.1600 0.104 3
Ca(CdP)2 (mp-9570) 0.1499 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2318 0.040 4
Li8VO5F (mp-765837) 0.7478 0.049 4
LiFeCuS2 (mp-755288) 0.3289 0.124 4
Pu2O3 (mp-908430) 0.2496 0.073 2
Pu2O3 (mp-21423) 0.2185 0.073 2
Mg3Bi2 (mp-569018) 0.2683 0.000 2
Mg3Sb2 (mp-2646) 0.2022 0.000 2
Sc2O3 (mp-13060) 0.2610 0.132 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv As
Final Energy/Atom
-3.4304 eV
Corrected Energy
-17.1519 eV
-17.1519 eV = -17.1519 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)