material

CrFeP

ID:

mp-21495

DOI:

10.17188/1196948


Tags: Andreyivanovite Iron chromium phosphide (1/1/1) Chromium iron phosphide (1/1/1)

Material Details

Final Magnetic Moment
0.002 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
-0.519 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
6.92 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 625922 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnO (mp-2133) <1 0 0> <0 1 0> 0.025 69.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.027 183.0
BN (mp-984) <0 0 1> <0 1 1> 0.049 154.1
BN (mp-984) <1 0 1> <1 0 1> 0.055 299.9
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.062 184.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.075 142.3
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.076 139.0
CdSe (mp-2691) <1 0 0> <0 1 1> 0.080 154.1
Al (mp-134) <1 1 1> <1 0 0> 0.089 113.2
GaSb (mp-1156) <1 0 0> <0 1 1> 0.092 154.1
SiC (mp-8062) <1 0 0> <0 1 1> 0.092 154.1
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.094 208.5
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.100 284.7
InAs (mp-20305) <1 1 1> <1 0 0> 0.103 264.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.105 113.2
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.109 284.7
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.109 265.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.110 142.3
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.112 162.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.113 264.0
AlN (mp-661) <1 0 0> <0 0 1> 0.113 203.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.116 37.7
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.117 257.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.118 61.0
PbSe (mp-2201) <1 0 0> <0 1 1> 0.118 154.1
WS2 (mp-224) <0 0 1> <0 1 0> 0.123 185.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.123 185.3
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.123 154.1
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.136 183.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.137 113.2
InAs (mp-20305) <1 0 0> <0 1 1> 0.139 154.1
Ni (mp-23) <1 1 0> <0 1 0> 0.140 69.5
CdSe (mp-2691) <1 1 0> <0 1 1> 0.146 215.8
Mg (mp-153) <0 0 1> <0 1 0> 0.152 185.3
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.156 154.1
Ge (mp-32) <1 1 0> <0 0 1> 0.175 142.3
Te2W (mp-22693) <0 1 0> <0 1 0> 0.180 162.2
CdTe (mp-406) <1 1 0> <0 1 0> 0.182 185.3
Ni (mp-23) <1 1 1> <1 0 0> 0.184 150.9
GaSb (mp-1156) <1 1 0> <0 1 1> 0.198 215.8
SiC (mp-11714) <1 1 1> <0 1 1> 0.198 277.4
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.202 128.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.202 185.3
ZnO (mp-2133) <1 1 1> <1 0 1> 0.223 128.5
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.225 223.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.229 284.7
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.240 85.7
GaN (mp-804) <1 0 1> <0 1 0> 0.246 115.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.258 305.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.270 150.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
385 133 157 0 0 0
133 467 152 0 0 0
157 152 413 0 0 0
0 0 0 147 0 0
0 0 0 0 157 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.6 -1 0 0 0
-0.6 2.5 -0.7 0 0 0
-1 -0.7 3.1 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.4 0
0 0 0 0 0 7.2
Shear Modulus GV
143 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
142 GPa
Bulk Modulus KR
238 GPa
Shear Modulus GVRH
143 GPa
Bulk Modulus KVRH
238 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrInPt (mp-22284) 0.2270 0.000 3
NbSiIr (mp-21248) 0.2199 0.000 3
TaSiIr (mp-21316) 0.1740 0.000 3
VCoSi (mp-21371) 0.2229 0.000 3
TaPRh (mp-1095548) 0.2033 0.020 3
Na2LiGaAs2 (mp-9722) 0.4651 0.000 4
Na2LiAlP2 (mp-9719) 0.5005 0.000 4
KNa4SnSb3 (mp-6758) 0.5149 0.005 4
K2LiInAs2 (mp-505431) 0.4901 0.000 4
K3Na2SnBi3 (mp-568329) 0.4885 0.000 4
YbH2 (mp-864603) 0.3153 0.000 2
CaH2 (mp-23713) 0.3171 0.000 2
SrH2 (mp-23714) 0.3183 0.000 2
Co2P (mp-22204) 0.3376 0.000 2
BaH2 (mp-23715) 0.3250 0.000 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 Fe_pv P
Final Energy/Atom
-8.3643 eV
Corrected Energy
-100.3718 eV
-100.3718 eV = -100.3718 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161257
  • 151867
  • 625922
Submitted by
User remarks:
  • Andreyivanovite
  • Iron chromium 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)