material

Nb2CrSe4

ID:

mp-7443

DOI:

10.17188/1288222


Tags: Chromium niobium selenide (1/2/4) Chromium niobium selenide (0.5/1/2)

Material Details

Final Magnetic Moment
0.080 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
-0.595 eV

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

Energy Above Hull / Atom
0.149 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
6.59 g/cm3

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

Decomposes To
Cr2Se3 + Nb3Se4 + Cr
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

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.006 316.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.014 157.9
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.017 218.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.018 203.3
CaF2 (mp-2741) <1 0 0> <1 0 -1> 0.019 306.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.028 203.3
InSb (mp-20012) <1 1 1> <1 0 -1> 0.030 306.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.031 248.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.031 248.5
CdTe (mp-406) <1 1 1> <1 0 -1> 0.035 306.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.038 225.9
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.039 43.7
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.047 157.9
GaP (mp-2490) <1 0 0> <1 0 -1> 0.050 306.0
Ni (mp-23) <1 1 0> <1 0 -1> 0.050 87.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.051 145.5
AlN (mp-661) <1 1 1> <1 0 0> 0.053 316.2
GaN (mp-804) <0 0 1> <1 0 0> 0.056 248.5
Ag (mp-124) <1 1 0> <1 0 -1> 0.060 218.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.061 203.3
BaTiO3 (mp-5986) <1 1 0> <1 0 -1> 0.062 262.3
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.071 157.9
Mg (mp-153) <0 0 1> <1 0 0> 0.076 248.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.082 338.8
Ge (mp-32) <1 1 0> <0 1 0> 0.089 236.9
BN (mp-984) <0 0 1> <0 0 1> 0.092 242.5
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.095 135.5
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.100 306.0
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.102 218.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.103 203.3
BaTiO3 (mp-5986) <1 0 0> <1 1 -1> 0.109 270.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.110 158.1
TiO2 (mp-2657) <1 0 1> <1 1 -1> 0.111 180.5
Ge (mp-32) <1 1 1> <1 0 -1> 0.111 174.9
InAs (mp-20305) <1 1 0> <1 0 -1> 0.117 218.6
SiC (mp-11714) <0 0 1> <1 0 -1> 0.119 131.1
Au (mp-81) <1 1 0> <1 0 -1> 0.119 218.6
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.121 218.6
Mg (mp-153) <1 0 1> <0 0 1> 0.122 242.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.124 225.9
Mg (mp-153) <1 0 0> <1 0 0> 0.126 67.8
SiC (mp-7631) <0 0 1> <1 0 -1> 0.128 131.1
GaN (mp-804) <1 0 0> <1 0 0> 0.136 67.8
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.138 174.9
GaAs (mp-2534) <1 1 0> <0 1 0> 0.139 236.9
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.142 242.5
SiC (mp-8062) <1 1 1> <1 0 -1> 0.148 131.1
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.154 174.9
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 0.171 349.7
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.179 308.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 49 47 0 -2 0
49 159 40 0 11 0
47 40 136 0 4 0
0 0 0 45 0 11
-2 11 4 0 58 0
0 0 0 11 0 44
Compliance Tensor Sij (10-12Pa-1)
10.5 -2.6 -2.9 0 1.1 0
-2.6 7.5 -1.3 0 -1.5 0
-2.9 -1.3 8.8 0 -0.5 0
0 0 0 23.9 0 -5.9
1.1 -1.5 -0.5 0 17.6 0
0 0 0 -5.9 0 24.2
Shear Modulus GV
48 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb2VSe4 (mp-1025195) 0.0978 0.006 3
Co(MoS2)2 (mp-7923) 0.2282 0.136 3
Ti(NbSe2)2 (mp-1025291) 0.1593 0.040 3
V2CoSe4 (mp-1078200) 0.2397 0.024 3
Nb2VSe4 (mp-1077989) 0.2513 0.006 3
Li3TiMn3O8 (mp-765898) 0.6755 0.066 4
V3Se4 (mp-990764) 0.2485 0.000 2
Fe3Se4 (mp-569176) 0.3717 0.141 2
V3S4 (mp-850014) 0.3519 0.020 2
V3Se4 (mp-22700) 0.2419 0.000 2
V3S4 (mp-1081) 0.2987 0.020 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: Nb_pv Cr_pv Se
Final Energy/Atom
-6.8576 eV
Corrected Energy
-48.0034 eV
-48.0034 eV = -48.0034 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14026
  • 23476
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User remarks:
  • Chromium niobium selenide (0.5/1/2)

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)