material

MgPSe3

ID:

mp-30943

DOI:

10.17188/1205284

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Magnesium hexaseleno-hypodiphosphate Dimagnesium hexaselenidodiphosphate(IV)

Material Details

Final Magnetic Moment
0.001 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
-0.606 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
3.59 g/cm3

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

Decomposes To
Stable
Band Gap
2.038 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 413165 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 252.9
Mg (mp-153) <0 0 1> <0 0 1> 0.000 325.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 325.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 144.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 325.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 325.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 108.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.011 108.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.017 108.4
GaN (mp-804) <0 0 1> <0 0 1> 0.024 36.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.029 361.2
CdS (mp-672) <0 0 1> <0 0 1> 0.039 108.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.055 289.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.060 252.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.062 108.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.067 144.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.076 325.1
GaN (mp-804) <1 0 0> <0 0 1> 0.089 325.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.092 289.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.094 252.9
AlN (mp-661) <0 0 1> <0 0 1> 0.109 108.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.114 108.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.150 180.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.163 252.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.174 180.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.175 325.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.179 361.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.179 180.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.187 252.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.201 180.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.208 149.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.213 325.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.213 252.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.214 252.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.219 180.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.235 289.0
Mg (mp-153) <1 0 0> <0 0 1> 0.243 325.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.244 180.6
BN (mp-984) <1 0 0> <0 0 1> 0.254 216.7
GaN (mp-804) <1 0 1> <0 0 1> 0.262 361.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.264 252.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.268 289.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.279 252.9
Al (mp-134) <1 1 0> <0 0 1> 0.283 180.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.291 325.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.292 180.6
InP (mp-20351) <1 1 1> <0 0 1> 0.296 252.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.300 252.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.309 325.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.325 108.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 19 1 0 -0 0
19 72 1 -0 0 0
1 1 3 0 0 0
0 -0 0 1 0 0
-0 0 0 0 1 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
15.2 -4.2 -2.9 -0.3 12.4 0
-4.2 15.2 -2.9 0.3 -12.4 0
-2.9 -2.9 395 0 0 0
-0.3 0.3 0 1418 0 -24.7
12.4 -12.4 0 0 1418 -0.6
0 0 0 -24.7 -0.6 38.7
Shear Modulus GV
14 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
50.25
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnPSe3 (mp-8695) 0.0968 0.000 3
ZnPS3 (mp-3342) 0.1838 0.025 3
MnPS3 (mp-8613) 0.1759 0.006 3
MgPS3 (mp-675651) 0.1556 0.000 3
MnPSe3 (mp-908116) 0.1053 0.000 3
InCu(PSe3)2 (mp-22449) 0.1955 0.018 4
ErAg(PSe3)2 (mp-13384) 0.2076 0.000 4
TmAg(PSe3)2 (mp-13385) 0.2119 0.000 4
InAg(PSe3)2 (mp-20902) 0.1747 0.000 4
InAg(PS3)2 (mp-22661) 0.2506 0.000 4
IrS2 (mp-2833) 0.6996 0.000 2
Mn21O40 (mp-767941) 0.7499 0.055 2
Co5O8 (mp-761471) 0.7299 0.052 2
Fe5O8 (mp-543082) 0.7360 0.439 2
IrSe2 (mp-1361) 0.7329 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: Mg_pv P Se
Final Energy/Atom
-4.1025 eV
Corrected Energy
-41.0250 eV
-41.0250 eV = -41.0250 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642731
  • 413165
Submitted by
User remarks:
  • Magnesium hexaseleno-hypodiphosphate

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)