material

Zr2CuSb3

ID:

mp-16421

DOI:

10.17188/1191859


Tags: Dizirconium copper triantimonide Zirconium copper antimonide (2/1/3)

Material Details

Final Magnetic Moment
0.000 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
-0.465 eV

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

Energy Above Hull / Atom
0.049 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
7.57 g/cm3

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

Decomposes To
Zr4CuSb7 + Cu + ZrSb
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
P4m2 [115]
Hall
P 4 2
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 93242 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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 77.4
Au (mp-81) <1 0 0> <0 0 1> 0.001 139.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 31.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 77.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.004 61.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.005 77.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.006 272.8
Mg (mp-153) <1 0 0> <1 0 1> 0.015 149.8
GaN (mp-804) <1 1 1> <1 1 1> 0.019 152.0
Ag (mp-124) <1 0 0> <0 0 1> 0.026 139.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.027 61.9
Ni (mp-23) <1 0 0> <0 0 1> 0.028 61.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.030 278.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.032 238.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.047 306.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.054 96.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.055 77.4
SiC (mp-7631) <1 0 0> <1 0 1> 0.055 187.3
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.061 202.6
CdS (mp-672) <0 0 1> <1 0 1> 0.062 262.2
GaN (mp-804) <1 1 0> <1 1 0> 0.073 144.7
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.076 262.2
Mg (mp-153) <1 0 1> <1 0 0> 0.076 170.5
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.077 253.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.079 96.5
AlN (mp-661) <1 1 1> <1 0 0> 0.084 170.5
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.091 262.2
Ni (mp-23) <1 1 1> <1 0 0> 0.091 170.5
Mg (mp-153) <1 1 1> <1 1 1> 0.092 152.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.096 216.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.097 77.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.098 139.3
C (mp-48) <1 0 0> <1 0 0> 0.109 136.4
GaN (mp-804) <0 0 1> <1 1 0> 0.110 144.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.112 61.9
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.113 48.2
C (mp-66) <1 1 0> <1 0 0> 0.113 272.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.116 77.4
Mg (mp-153) <1 1 0> <1 1 0> 0.129 144.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.141 216.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.142 144.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.146 306.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.147 152.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.148 152.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.153 136.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.154 201.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.154 192.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.157 96.5
C (mp-48) <1 1 1> <1 0 1> 0.159 299.6
GaN (mp-804) <1 0 0> <1 0 1> 0.184 149.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 67 61 0 0 0
67 141 61 0 0 0
61 61 156 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
9.9 -3.6 -2.5 0 0 0
-3.6 9.9 -2.5 0 0 0
-2.5 -2.5 8.3 0 0 0
0 0 0 28.6 0 0
0 0 0 0 28.6 0
0 0 0 0 0 11.9
Shear Modulus GV
47 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfGeSe (mp-7917) 0.0466 0.000 3
Ti2CuSb3 (mp-505804) 0.0947 0.057 3
Hf2CuSb3 (mp-19928) 0.0321 0.032 3
Hf2Sb3Pd (mp-1070907) 0.1004 0.038 3
Zr2Sb3Pd (mp-1071230) 0.0963 0.049 3
NdSe2 (mp-1018817) 0.5206 0.020 2
LuS2 (mp-1018792) 0.5205 0.000 2
HfSb2 (mp-1018717) 0.3501 0.059 2
DyS2 (mp-1018675) 0.5158 0.000 2
TmS2 (mp-1071948) 0.5187 0.043 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: Zr_sv Cu_pv Sb
Final Energy/Atom
-6.0624 eV
Corrected Energy
-36.9505 eV
Uncorrected energy = -36.3745 eV Composition-based energy adjustment (-0.192 eV/atom x 3.0 atoms) = -0.5760 eV Corrected energy = -36.9505 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 195058
  • 93242
  • 426313
Submitted by
User remarks:
  • Dizirconium copper triantimonide

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)