material

Cu3SbSe4
ID:

mp-9814
DOI:

10.17188/1316350

Tags: Permingeatite Tricopper(I) tetraselenidoantimonate Tricopper tetraselenoantimonate Copper antimony selenide (3/1/4)

Material Details

Final Magnetic Moment
0.090 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
-0.181 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
5.60 g/cm3

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

Decomposes To
Stable
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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 400652 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]
KCl (mp-23193) <1 0 0> <0 0 1> 0.000 163.7
Cu (mp-30) <1 0 0> <0 0 1> 0.001 65.5
AlN (mp-661) <1 0 1> <0 0 1> 0.004 196.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 130.2
Al (mp-134) <1 0 0> <0 0 1> 0.005 32.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 92.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.006 163.7
Al (mp-134) <1 1 0> <1 1 0> 0.007 92.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.009 260.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.010 218.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.015 92.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.019 229.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.019 260.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.019 229.1
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.022 293.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.024 32.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.025 184.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.025 32.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.032 184.1
Ni (mp-23) <1 1 0> <1 1 0> 0.036 276.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.044 229.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.045 163.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.046 294.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.048 32.7
CdS (mp-672) <1 1 1> <0 0 1> 0.048 261.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.049 32.7
C (mp-48) <1 0 1> <0 0 1> 0.052 261.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.052 218.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.069 92.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.069 229.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.072 92.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.079 184.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.080 261.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.085 92.0
BN (mp-984) <0 0 1> <1 0 1> 0.088 218.5
BN (mp-984) <1 0 0> <1 1 1> 0.088 97.7
Mg (mp-153) <0 0 1> <1 0 0> 0.090 325.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.091 276.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.092 325.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.092 325.4
Al (mp-134) <1 1 1> <0 0 1> 0.094 229.1
C (mp-48) <0 0 1> <0 0 1> 0.094 261.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.095 184.1
Ge (mp-32) <1 0 0> <0 0 1> 0.099 32.7
Te2W (mp-22693) <0 1 0> <1 0 1> 0.104 218.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.106 92.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.107 130.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.123 92.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.123 229.1
BN (mp-984) <1 0 1> <1 1 0> 0.131 184.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
78 50 49 0 0 0
50 78 49 0 0 0
49 49 74 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
25.9 -10 -10.5 0 0 0
-10 25.9 -10.5 0 0 0
-10.5 -10.5 27.3 0 0 0
0 0 0 35.8 0 0
0 0 0 0 35.8 0
0 0 0 0 0 38.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaZn3Se4 (mp-1084796) 0.1546 0.130 3
AlB3N4 (mp-1019379) 0.1427 0.361 3
Zn3CdS4 (mp-981379) 0.1624 0.016 3
Cu3SbS4 (mp-5702) 0.0922 0.000 3
Cu3SbS4 (mp-22171) 0.1595 0.009 3
CdCu2SiTe4 (mp-1087540) 0.0609 0.000 4
CoCu2SnS4 (mp-11770) 0.0492 0.053 4
CoCu2SnS4 (mp-556504) 0.0497 0.053 4
InFe2CuSe4 (mp-22611) 0.0261 0.377 4
FeCu2SnSe4 (mp-22612) 0.0561 0.180 4
FeO (mp-781777) 0.2259 0.947 2
BC7 (mp-1080030) 0.2161 0.243 2
BC5 (mp-1018649) 0.1946 0.271 2
BC7 (mp-1079661) 0.2151 0.239 2
BC5 (mp-1095514) 0.1414 0.295 2
Sn (mp-949028) 0.1903 0.012 1
Si (mp-971662) 0.1888 0.062 1
C (mp-569517) 0.2909 0.145 1
C (mp-569567) 0.2925 0.144 1
Ge (mp-1091415) 0.2907 0.008 1
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: Cu_pv Sb Se
Final Energy/Atom
-3.9819 eV
Corrected Energy
-33.7435 eV
Uncorrected energy = -31.8555 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -33.7435 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 400652
  • 628993
  • 628997
  • 629000
Submitted by
User remarks:
  • Permingeatite
  • Tricopper(I) tetraselenidoantimonate

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)