material

Cr2FeSe4

ID:

mp-5749

DOI:

10.17188/1272739


Tags: High pressure experimental phase Chromium iron selenide (2/1/4) Iron dichromium selenide

Material Details

Final Magnetic Moment
8.975 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
-0.389 eV

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

Energy Above Hull / Atom
0.062 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
5.90 g/cm3

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

Decomposes To
Cr2Se3 + FeSe
Band Gap
0.001 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]
WS2 (mp-224) <0 0 1> <1 0 0> 0.004 70.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.004 70.8
C (mp-48) <0 0 1> <1 0 0> 0.012 47.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.015 306.7
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.019 125.7
C (mp-48) <1 1 1> <1 1 0> 0.020 304.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.020 141.5
Mg (mp-153) <0 0 1> <1 0 0> 0.022 70.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.022 188.7
CsI (mp-614603) <1 1 1> <1 0 0> 0.023 212.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.024 259.5
Mg (mp-153) <1 0 1> <1 1 0> 0.029 76.2
GaN (mp-804) <1 0 1> <1 1 0> 0.030 76.2
SiC (mp-11714) <1 0 1> <0 1 0> 0.041 289.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.045 141.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.049 47.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.055 306.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.057 165.1
GaN (mp-804) <0 0 1> <1 0 0> 0.060 70.8
Ge (mp-32) <1 0 0> <0 0 1> 0.061 335.9
YAlO3 (mp-3792) <1 1 0> <1 1 -1> 0.062 167.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.063 306.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.065 152.4
Si (mp-149) <1 1 1> <1 0 0> 0.068 306.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.071 212.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.074 353.8
CdS (mp-672) <1 1 0> <1 1 -1> 0.080 251.1
Ni (mp-23) <1 1 0> <1 0 1> 0.081 314.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.082 165.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.086 212.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.090 330.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.093 212.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.094 165.1
AlN (mp-661) <1 1 0> <1 0 0> 0.098 165.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.104 117.9
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.105 125.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.112 335.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.114 306.7
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.120 70.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.121 165.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.121 353.8
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.125 125.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.125 306.7
Mg (mp-153) <1 0 0> <1 0 0> 0.125 165.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.127 306.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.127 212.3
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.128 125.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.130 353.8
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.131 335.1
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.132 83.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 33 29 0 -10 0
33 94 27 0 -13 0
29 27 98 0 1 0
0 0 0 35 0 -13
-10 -13 1 0 42 0
0 0 0 -13 0 37
Compliance Tensor Sij (10-12Pa-1)
16.7 -4.4 -3.7 0 2.7 0
-4.4 13.2 -2.4 0 3.2 0
-3.7 -2.4 12 0 -1.9 0
0 0 0 32.8 0 11.6
2.7 3.2 -1.9 0 25.2 0
0 0 0 11.6 0 31.2
Shear Modulus GV
35 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca5Mn2(NiO6)2 (mvc-13112) 0.6332 0.091 4
Li4Fe2Cu3O10 (mp-849416) 0.6400 0.093 4
Li6Mn5CoO12 (mp-868326) 0.6212 0.051 4
Li3TiMn3O8 (mp-765898) 0.6290 0.066 4
Li4Ti2Mn3O10 (mp-766150) 0.6039 0.046 4
Cr3Se4 (mp-27840) 0.3314 0.000 2
Co17Se20 (mp-685129) 0.4864 0.063 2
Cr3S4 (mp-964) 0.3781 0.019 2
Co3Se4 (mp-11800) 0.4576 0.022 2
Cr3S4 (mp-849071) 0.2696 0.000 2
Fe(CoSe2)2 (mp-1025235) 0.2071 0.044 3
Ti(CrTe2)2 (mp-1025207) 0.1361 0.035 3
V(CoSe2)2 (mp-1025322) 0.1465 0.045 3
V(CrS2)2 (mp-1025224) 0.2405 0.022 3
V(CrTe2)2 (mp-1025344) 0.2202 0.009 3
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
-6.3452 eV
Corrected Energy
-44.4165 eV
-44.4165 eV = -44.4165 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155121
  • 43042
  • 625968
  • 625971
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron dichromium 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)