material

Sr(MnAs)2
ID:

mp-4343
DOI:

10.17188/1208085

Tags: Strontium dimanganese arsenide Strontium manganese arsenide (1/2/2)

Material Details

Final Magnetic Moment
5.887 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
-0.448 eV

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

Energy Above Hull / Atom
0.090 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
5.45 g/cm3

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

Decomposes To
SrAs + MnAs + 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

Electronic Structure

Topological data for ICSD ID 41793 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 273.4
Ge (mp-32) <1 1 1> <0 0 1> 0.000 57.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 187.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 273.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.010 57.6
C (mp-48) <0 0 1> <0 0 1> 0.013 100.7
Cu (mp-30) <1 1 1> <0 0 1> 0.014 273.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.020 230.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.020 100.7
GaSe (mp-1943) <1 0 0> <1 1 1> 0.023 269.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.024 57.6
Au (mp-81) <1 1 1> <0 0 1> 0.026 273.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.027 230.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.027 57.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.028 230.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.031 57.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.036 230.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.038 209.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.045 100.7
Al (mp-134) <1 0 0> <0 0 1> 0.049 115.1
CdS (mp-672) <1 1 1> <1 0 0> 0.050 209.8
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.053 269.3
CdS (mp-672) <1 1 0> <1 0 0> 0.060 149.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.063 215.9
Ge (mp-32) <1 0 0> <0 0 1> 0.063 230.2
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.064 265.9
Si (mp-149) <1 0 0> <1 0 1> 0.069 265.9
Ag (mp-124) <1 1 1> <0 0 1> 0.069 273.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.071 209.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.075 230.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.079 215.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.081 115.1
GaN (mp-804) <0 0 1> <0 0 1> 0.083 172.7
InP (mp-20351) <1 1 1> <0 0 1> 0.085 187.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.086 259.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.087 299.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.090 269.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.092 115.1
Al (mp-134) <1 1 0> <0 0 1> 0.093 115.1
InAs (mp-20305) <1 1 0> <0 0 1> 0.095 215.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.095 273.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.097 215.9
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.098 133.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.100 230.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.103 115.1
C (mp-66) <1 1 0> <0 0 1> 0.105 72.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.107 43.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.107 215.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.114 329.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.114 230.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
95 28 34 15 0 0
28 95 34 -15 0 0
34 34 108 0 0 0
15 -15 0 35 0 0
0 0 0 0 35 15
0 0 0 0 15 33
Compliance Tensor Sij (10-12Pa-1)
14.2 -4.3 -3.1 -7.9 0 0
-4.3 14.2 -3.1 7.9 0 0
-3.1 -3.1 11.2 0 0 0
-7.9 7.9 0 35.2 0 0
0 0 0 0 35.2 -15.8
0 0 0 0 -15.8 37
Shear Modulus GV
34 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr(MnP)2 (mp-5589) 0.2763 0.099 3
Eu(MnAs)2 (mp-20128) 0.1466 0.059 3
Ca(MnAs)2 (mp-5498) 0.2453 0.079 3
Ca(MnP)2 (mp-6953) 0.1119 0.061 3
Sr(AlSi)2 (mp-6931) 0.2714 0.000 3
Li8Mn(O2F)2 (mp-780086) 0.7488 0.071 4
Li6Mn(FeO3)2 (mp-764386) 0.6530 0.040 4
LiCaGaN2 (mp-570948) 0.7295 0.000 4
LiFeCuS2 (mp-755288) 0.5665 0.124 4
Bi2O3 (mp-1017552) 0.6268 0.071 2
Pu2O3 (mp-21423) 0.6801 0.091 2
Mg3Sb2 (mp-2646) 0.6898 0.000 2
P2Rh (mp-15953) 0.6922 0.000 2
Th3N4 (mp-467) 0.6821 0.000 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: Sr_sv Mn_pv As
Final Energy/Atom
-6.3145 eV
Corrected Energy
-31.5727 eV
-31.5727 eV = -31.5727 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 49020
  • 41793
Submitted by
User remarks:
  • Strontium dimanganese arsenide

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)