material

Ca(FeP)2
ID:

mp-5597
DOI:

10.17188/1270988

Tags: Calcium diiron phosphide Calcium iron phosphide (1/2/2)

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
-0.845 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
4.87 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 10463 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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 132.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.003 132.0
AlN (mp-661) <0 0 1> <0 0 1> 0.007 161.4
Cu (mp-30) <1 0 0> <0 0 1> 0.007 117.4
C (mp-66) <1 1 1> <1 0 0> 0.008 266.5
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.008 163.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.011 215.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.013 266.5
GaTe (mp-542812) <1 0 0> <1 1 1> 0.021 223.2
Ge (mp-32) <1 0 0> <0 0 1> 0.031 132.0
AlN (mp-661) <1 1 0> <1 1 0> 0.035 53.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.039 161.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.041 73.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.046 278.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.048 323.0
C (mp-48) <1 0 1> <1 1 0> 0.053 161.5
Al (mp-134) <1 1 1> <1 0 0> 0.060 114.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.062 114.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.062 204.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.063 323.0
Ni (mp-23) <1 1 0> <1 0 0> 0.064 228.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.065 215.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.067 308.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.071 53.8
Mg (mp-153) <1 0 1> <0 0 1> 0.074 322.7
C (mp-48) <1 1 1> <0 0 1> 0.074 337.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.075 220.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.077 163.2
CdSe (mp-2691) <1 1 0> <1 0 1> 0.079 163.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.080 163.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.084 215.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.086 132.0
AlN (mp-661) <1 0 1> <1 0 0> 0.087 304.5
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.092 215.3
Te2W (mp-22693) <1 0 0> <0 0 1> 0.095 293.4
GaSe (mp-1943) <1 0 1> <0 0 1> 0.100 278.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.103 132.0
Al (mp-134) <1 0 0> <0 0 1> 0.105 132.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.107 122.4
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.110 223.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.111 114.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.111 146.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.113 73.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.113 81.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.114 152.3
C (mp-66) <1 1 0> <1 0 1> 0.120 163.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.121 234.7
TePb (mp-19717) <1 1 0> <1 0 1> 0.122 122.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.123 14.7
Mg (mp-153) <1 0 0> <1 0 1> 0.124 204.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
277 73 44 0 0 0
73 277 44 0 0 0
44 44 79 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.8 -1.8 0 0 0
-0.8 4.1 -1.8 0 0 0
-1.8 -1.8 14.7 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 8.4
Shear Modulus GV
87 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.16

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr(CoP)2 (mp-675629) 0.1210 0.000 3
Eu(POs)2 (mp-20802) 0.1467 0.000 3
La(CoSi)2 (mp-5526) 0.1101 0.000 3
Pr(CoAs)2 (mp-571008) 0.1195 0.000 3
Ca(FeAs)2 (mp-1068300) 0.1304 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.4709 0.000 4
SrIn4 (mp-22466) 0.5195 0.010 2
SrAl4 (mp-2775) 0.4891 0.000 2
BaAl4 (mp-1903) 0.4942 0.000 2
CaAl4 (mp-1749) 0.5197 0.002 2
RbIn4 (mp-21477) 0.5152 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: Ca_sv Fe_pv P
Final Energy/Atom
-6.7983 eV
Corrected Energy
-33.9917 eV
-33.9917 eV = -33.9917 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 10463
  • 54406
Submitted by
User remarks:
  • Calcium diiron phosphide

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)