material

Ce(FeP3)4
ID:

mp-16272
DOI:

10.17188/1191751

Tags: Cerium iron phosphide (1/4/12) Iron cerium phosphide (4/1/12)

Material Details

Final Magnetic Moment
0.007 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
-0.649 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
5.17 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.538 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 52852 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† 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%)

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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 85.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 60.6
Mg (mp-153) <0 0 1> <1 1 1> 0.009 105.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 85.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.012 60.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.030 257.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.049 105.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.050 105.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.056 85.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.063 257.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.063 303.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.081 303.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.087 60.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.089 303.1
C (mp-48) <1 0 0> <1 1 0> 0.117 171.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.119 105.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.119 181.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.125 171.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.126 257.2
Al (mp-134) <1 1 0> <1 1 0> 0.160 257.2
Si (mp-149) <1 1 0> <1 1 0> 0.160 85.7
Si (mp-149) <1 0 0> <1 0 0> 0.163 60.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.171 85.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.175 60.6
Ge (mp-32) <1 0 0> <1 0 0> 0.178 303.1
Ni (mp-23) <1 0 0> <1 0 0> 0.200 60.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.204 303.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.207 242.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.216 242.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.231 303.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.243 242.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.268 257.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.304 303.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.309 105.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.311 85.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.313 303.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.317 60.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.352 257.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.386 303.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.399 303.1
BN (mp-984) <1 1 0> <1 1 0> 0.433 171.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.461 60.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.481 171.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.487 303.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.518 242.5
Au (mp-81) <1 0 0> <1 0 0> 0.531 303.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.551 303.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.575 105.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.585 257.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.617 85.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
351 66 66 0 0 0
66 351 66 0 0 0
66 66 351 0 0 0
0 0 0 126 0 0
0 0 0 0 126 0
0 0 0 0 0 126
Compliance Tensor Sij (10-12Pa-1)
3 -0.5 -0.5 0 0 0
-0.5 3 -0.5 0 0 0
-0.5 -0.5 3 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Shear Modulus GV
132 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
132 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Th(FeP3)4 (mp-9619) 0.0229 0.000 3
Eu(FeP3)4 (mp-20856) 0.0687 0.249 3
Nd(FeP3)4 (mp-16431) 0.0739 0.000 3
Yb(FeP3)4 (mp-12956) 0.0766 0.000 3
Tb(FeP3)4 (mp-21041) 0.0382 0.000 3
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: Ce Fe_pv P
Final Energy/Atom
-6.8120 eV
Corrected Energy
-115.8046 eV
Uncorrected energy = -115.8046 eV Corrected energy = -115.8046 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 52852
  • 621050
Submitted by
User remarks:
  • Iron cerium phosphide (4/1/12)

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)