material

CrNiAs
ID:

mp-4989
DOI:

10.17188/1208543

Tags: Chromium nickel arsenide (1/1/1)

Material Details

Final Magnetic Moment
3.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.216 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
7.62 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 610241 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
C (mp-48) <0 0 1> <0 0 1> 0.006 100.5
CdS (mp-672) <1 1 1> <1 1 0> 0.018 156.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.019 195.2
Mg (mp-153) <0 0 1> <1 0 0> 0.020 157.8
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.021 195.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.024 134.0
Al (mp-134) <1 0 0> <1 1 0> 0.024 195.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.028 156.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.035 225.4
Cu (mp-30) <1 0 0> <1 1 0> 0.035 39.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.041 33.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.041 157.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.042 157.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.043 282.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.048 201.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.050 247.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.053 100.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.054 33.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.061 33.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.070 45.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.072 247.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.072 234.5
AlN (mp-661) <1 0 0> <1 0 0> 0.078 157.8
InAs (mp-20305) <1 1 0> <1 0 1> 0.078 161.5
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.079 205.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.083 157.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.083 117.1
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.085 161.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.085 180.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.086 180.3
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.088 205.8
AlN (mp-661) <0 0 1> <0 0 1> 0.090 33.5
BN (mp-984) <0 0 1> <1 0 0> 0.091 135.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.102 301.5
GaN (mp-804) <1 0 0> <1 0 1> 0.105 201.9
SiC (mp-8062) <1 1 0> <1 0 1> 0.110 80.7
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.115 201.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.117 180.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.120 45.1
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.123 154.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.124 301.5
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.125 273.2
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.127 195.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.131 234.2
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.138 195.2
GaN (mp-804) <1 0 1> <0 0 1> 0.140 134.0
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.149 205.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.162 195.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.164 167.5
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.165 205.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
203 84 97 0 0 0
84 203 97 0 0 0
97 97 198 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.6 -2.6 0 0 0
-1.6 6.8 -2.6 0 0 0
-2.6 -2.6 7.6 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 16.9
Shear Modulus GV
61 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNiP (mp-975423) 0.1472 0.007 3
CaAgP (mp-12277) 0.1694 0.000 3
CrAsRh (mp-15683) 0.1096 0.072 3
YbSnIr (mp-1079709) 0.1680 0.000 3
FeNiP (mp-1080653) 0.1339 0.015 3
Yb3In3Ge2Au (mp-981207) 0.3221 0.000 4
Mg3Al9FeSi5 (mp-7062) 0.5520 0.006 4
LiYb2InGe2 (mp-977355) 0.5704 0.000 4
LiCa2InGe2 (mp-570850) 0.5696 0.000 4
U3Al3NiRu2 (mp-1080528) 0.3697 0.088 4
Fe2P (mp-778) 0.1168 0.001 2
BaCl2 (mp-567680) 0.1173 0.030 2
Co2P (mp-13446) 0.1945 0.022 2
Ni2P (mp-21167) 0.1781 0.000 2
Co2As (mp-1079254) 0.1128 0.071 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: Cr_pv Ni_pv As
Final Energy/Atom
-6.9136 eV
Corrected Energy
-62.2227 eV
-62.2227 eV = -62.2227 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 610241
  • 610244
  • 43913
Submitted by
User remarks:
  • Chromium nickel arsenide (1/1/1)

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)