material

ZrCr2
ID:

mp-903
DOI:

10.17188/1312929

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Zirconium chromium (1/2) Chromium zirconium (2/1) Chromium zirconium hydride (2/1/3) Chromium zirconium hydride (4/2/3) Chromium zirconium hydride (2/1/4) High pressure experimental phase Zirconium chromium hydride (1/2/3.7)

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
Non-magnetic
Formation Energy / Atom
-0.044 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
7.11 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
C (mp-66) <1 0 0> <1 0 0> 0.000 51.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 88.5
C (mp-66) <1 1 0> <1 1 0> 0.000 72.2
C (mp-66) <1 1 1> <1 1 1> 0.000 88.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 204.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 216.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 88.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 216.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 265.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.004 216.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 216.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.007 265.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.019 153.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.028 255.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.028 255.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.048 216.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.054 216.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.054 265.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.066 289.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.086 216.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.087 265.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.089 255.4
AlN (mp-661) <1 1 0> <1 1 0> 0.095 216.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.113 153.2
Ge (mp-32) <1 1 1> <1 1 0> 0.121 289.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.125 289.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.131 289.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.134 216.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.138 216.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.139 265.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.149 255.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.152 255.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.155 216.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.172 88.5
GaAs (mp-2534) <1 1 1> <1 1 0> 0.173 289.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.203 255.4
Cu (mp-30) <1 1 0> <1 0 0> 0.206 255.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.224 289.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.251 255.4
BN (mp-984) <1 1 0> <1 1 1> 0.255 265.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.258 216.7
BN (mp-984) <1 0 0> <1 0 0> 0.261 153.2
Ag (mp-124) <1 1 0> <1 1 0> 0.262 72.2
Ag (mp-124) <1 1 1> <1 1 1> 0.263 88.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.294 255.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.298 255.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.305 289.0
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.310 289.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.339 204.3
C (mp-48) <1 0 0> <1 1 0> 0.344 289.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
249 147 147 0 0 0
147 249 147 0 0 0
147 147 249 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.7 -2.7 0 0 0
-2.7 7.2 -2.7 0 0 0
-2.7 -2.7 7.2 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.7 0
0 0 0 0 0 16.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
GdCo2 (mp-1080387) 0.0000 0.000 2
TaV2 (mp-1072953) 0.0000 0.000 2
CeRu2 (mp-1071462) 0.0000 0.010 2
HoCo2 (mp-1072130) 0.0000 0.000 2
TiBe2 (mp-912109) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 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: Zr_sv Cr_pv
Final Energy/Atom
-9.3180 eV
Corrected Energy
-55.9081 eV
-55.9081 eV = -55.9081 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 626954
  • 626932
  • 626958
  • 626965
  • 626942
  • 626967
  • 626131
  • 102861
  • 102860
  • 626137
  • 626938
  • 626947
  • 626962
  • 626960
  • 601170
  • 626964
  • 626936
  • 626946
  • 106885
  • 626132
  • 167447
  • 626127
  • 626952
  • 626963
  • 626940
  • 626961
Submitted by
User remarks:
  • High pressure experimental phase
  • Chromium zirconium (2/1)

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)