material

Cr(FeSe2)2

ID:

mp-568349

DOI:

10.17188/1272597


Tags: Chromium iron selenide (1/2/4) Iron(III) iron chromium selenide

Material Details

Final Magnetic Moment
7.451 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
-0.291 eV

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

Energy Above Hull / Atom
0.088 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
6.39 g/cm3

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

Decomposes To
FeSe + FeSe2 + Cr2Se3
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 152.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 152.9
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.005 120.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 152.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.008 109.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.009 109.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.013 109.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.015 109.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.016 284.0
Ni (mp-23) <1 1 0> <1 0 0> 0.016 87.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.029 109.2
WS2 (mp-224) <1 1 0> <1 0 1> 0.034 233.7
Te2W (mp-22693) <0 1 1> <1 0 1> 0.039 58.4
InSb (mp-20012) <1 1 1> <1 0 0> 0.040 152.9
CdTe (mp-406) <1 1 1> <1 0 0> 0.044 152.9
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.044 201.4
GaN (mp-804) <1 0 0> <0 0 1> 0.045 135.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.045 152.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.046 152.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.046 292.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 21.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.048 152.9
Ge (mp-32) <1 1 0> <1 0 -1> 0.049 282.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.049 109.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.049 222.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.053 282.0
BN (mp-984) <0 0 1> <1 0 1> 0.058 292.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.059 109.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.062 109.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.062 131.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.064 222.0
Mg (mp-153) <1 1 1> <1 0 0> 0.064 152.9
GaAs (mp-2534) <1 1 0> <1 0 -1> 0.065 282.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.065 152.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.066 109.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.067 284.0
GaN (mp-804) <1 1 1> <1 0 0> 0.069 152.9
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 0.073 135.5
ZnSe (mp-1190) <1 1 0> <1 0 -1> 0.083 282.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.090 174.8
Ni (mp-23) <1 0 0> <1 0 0> 0.091 87.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.095 152.9
Ge (mp-32) <1 1 1> <1 0 0> 0.102 174.8
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.105 262.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.107 65.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.109 305.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.113 65.5
AlN (mp-661) <1 0 1> <1 0 -1> 0.114 282.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.115 196.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.119 271.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 58 46 0 0 0
58 119 47 0 2 0
46 47 112 0 20 0
0 0 0 37 0 -2
0 2 20 0 41 0
0 0 0 -2 0 51
Compliance Tensor Sij (10-12Pa-1)
16.2 -6.2 -4.4 0 2.3 0
-6.2 12.5 -2.8 0 0.8 0
-4.4 -2.8 13 0 -6.2 0
0 0 0 27.1 0 0.9
2.3 0.8 -6.2 0 27.1 0
0 0 0 0.9 0 19.8
Shear Modulus GV
38 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe2NiSe4 (mp-686717) 0.1978 0.072 3
Ti2CrTe4 (mp-1025345) 0.2003 0.048 3
Ti2VTe4 (mp-1025219) 0.1818 0.009 3
V2CrTe4 (mp-1025278) 0.1495 0.024 3
Fe2CoSe4 (mp-1078104) 0.2048 0.066 3
Li4Ti2Mn3O10 (mp-766150) 0.7444 0.046 4
Li3TiMn3O8 (mp-765898) 0.6492 0.066 4
Fe3Se4 (mp-569176) 0.2239 0.081 2
Ti3Se4 (mp-1077978) 0.2558 0.049 2
Fe3Se4 (mp-2780) 0.2127 0.081 2
V3Te4 (mp-1028) 0.2859 0.014 2
V3Te4 (mp-991284) 0.2928 0.014 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: Cr_pv Fe_pv Se
Final Energy/Atom
-6.0786 eV
Corrected Energy
-42.5505 eV
-42.5505 eV = -42.5505 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151873
  • 625966
Submitted by
User remarks:
  • Iron(III) iron chromium selenide

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)