material

NbCrP

ID:

mp-20144

DOI:

10.17188/1195287


Tags: Chromium niobium phosphide (1/1/1)

Material Details

Final Magnetic Moment
0.022 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
-0.684 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
7.08 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 53189 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.005 258.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.011 111.4
LaF3 (mp-905) <1 1 1> <1 0 1> 0.011 103.2
LaF3 (mp-905) <1 1 0> <1 0 0> 0.016 93.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.025 111.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.055 46.6
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.068 258.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.072 279.4
C (mp-66) <1 0 0> <0 0 1> 0.079 89.1
Te2W (mp-22693) <1 0 1> <0 0 1> 0.087 200.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.095 155.9
PbS (mp-21276) <1 1 1> <0 1 0> 0.105 314.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.106 139.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.113 133.7
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.122 173.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.136 178.2
BN (mp-984) <1 1 0> <0 1 0> 0.142 236.2
C (mp-48) <1 1 1> <0 1 0> 0.152 236.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.159 178.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.164 22.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.186 222.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.196 289.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.205 178.2
Cu (mp-30) <1 1 1> <0 1 0> 0.210 341.2
Mg (mp-153) <1 0 0> <0 0 1> 0.220 66.8
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.220 173.7
GaN (mp-804) <1 1 0> <0 1 0> 0.221 236.2
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.221 258.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.222 178.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.230 154.9
CdSe (mp-2691) <1 0 0> <1 0 1> 0.233 154.9
PbSe (mp-2201) <1 0 0> <1 0 1> 0.238 154.9
TiO2 (mp-390) <1 1 0> <0 1 1> 0.238 103.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.244 66.8
Mg (mp-153) <0 0 1> <1 0 0> 0.246 139.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.247 66.8
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.256 341.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.262 66.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.264 111.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.272 66.8
WS2 (mp-224) <1 0 0> <0 1 1> 0.285 137.7
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.289 78.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.296 154.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.312 139.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.313 139.7
Te2W (mp-22693) <0 1 1> <0 0 1> 0.342 178.2
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.348 309.7
NaCl (mp-22862) <1 1 0> <0 1 1> 0.349 137.7
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.351 154.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.352 236.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
352 112 170 0 0 0
112 375 153 0 0 0
170 153 311 0 0 0
0 0 0 143 0 0
0 0 0 0 131 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.4 -2 0 0 0
-0.4 3.4 -1.5 0 0 0
-2 -1.5 5 0 0 0
0 0 0 7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 9.1
Shear Modulus GV
117 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrMnP (mp-20147) 0.2446 0.000 3
HfMnSi (mp-20192) 0.1564 0.000 3
ZrMnSi (mp-22227) 0.1674 0.018 3
YbInRh (mp-11102) 0.2455 0.000 3
TaCrP (mp-1095419) 0.0776 0.000 3
Na2LiGaAs2 (mp-9722) 0.4774 0.000 4
Na2LiAlP2 (mp-9719) 0.5540 0.000 4
K2LiInAs2 (mp-505431) 0.4675 0.000 4
K3Na2SnBi3 (mp-568329) 0.5294 0.000 4
K2NaInSb2 (mp-505767) 0.5601 0.000 4
US2 (mp-639) 0.3920 0.000 2
ThSe2 (mp-7951) 0.4211 0.000 2
US2 (mp-669500) 0.4479 0.000 2
USe2 (mp-20077) 0.4624 0.036 2
CeSe2 (mp-1080312) 0.3915 0.012 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 P
Final Energy/Atom
-9.0728 eV
Corrected Energy
-108.8731 eV
-108.8731 eV = -108.8731 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53189
Submitted by
User remarks:
  • Chromium niobium phosphide (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)