material

CaPHO4
ID:

mp-24390
DOI:

10.17188/1200070

Tags: Calcium hydrogenphosphate(V) Monetite low Calcium hydrogenphosphate(V) - LT Monetite

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
-2.832 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
2.82 g/cm3

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

Decomposes To
Stable
Band Gap
5.663 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 918 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]
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.003 215.2
GdScO3 (mp-5690) <0 0 1> <0 1 -1> 0.004 223.1
ZnO (mp-2133) <1 0 0> <1 -1 -1> 0.006 157.2
GaP (mp-2490) <1 1 0> <1 1 1> 0.007 215.2
GaN (mp-804) <1 0 0> <1 0 1> 0.013 253.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.020 144.0
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.022 142.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.023 240.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.024 240.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.024 316.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.025 234.5
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.026 273.7
GaN (mp-804) <1 1 0> <0 0 1> 0.028 234.5
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.029 215.2
TbScO3 (mp-31119) <0 0 1> <0 1 -1> 0.032 223.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.038 236.9
GaTe (mp-542812) <1 0 1> <0 1 -1> 0.039 297.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.049 331.6
Mg (mp-153) <1 1 0> <0 0 1> 0.050 234.5
SiC (mp-8062) <1 0 0> <1 -1 1> 0.050 171.5
BN (mp-984) <0 0 1> <0 0 1> 0.054 93.8
C (mp-66) <1 0 0> <1 -1 0> 0.058 202.7
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.061 281.4
TeO2 (mp-2125) <1 1 0> <0 1 -1> 0.061 297.5
GaAs (mp-2534) <1 0 0> <0 1 0> 0.065 331.6
Mg (mp-153) <1 0 1> <1 0 1> 0.066 189.8
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.066 189.8
Ge (mp-32) <1 0 0> <0 1 0> 0.066 331.6
Ag (mp-124) <1 0 0> <1 0 1> 0.069 189.8
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.070 331.6
MgO (mp-1265) <1 1 1> <1 0 -1> 0.070 283.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.073 187.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.080 336.1
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.081 141.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.081 331.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.082 331.6
DyScO3 (mp-31120) <0 0 1> <0 1 -1> 0.082 223.1
Au (mp-81) <1 0 0> <1 0 1> 0.085 189.8
LiAlO2 (mp-3427) <1 0 0> <0 1 -1> 0.086 297.5
InP (mp-20351) <1 0 0> <1 0 1> 0.087 316.3
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.087 189.8
TiO2 (mp-2657) <1 1 0> <0 1 -1> 0.090 297.5
Fe2O3 (mp-24972) <0 0 1> <0 1 -1> 0.091 297.5
Te2W (mp-22693) <0 1 1> <0 1 0> 0.093 236.9
LiF (mp-1138) <1 0 0> <1 1 1> 0.094 215.2
Si (mp-149) <1 1 0> <1 1 1> 0.095 215.2
LiNbO3 (mp-3731) <1 1 0> <1 -1 1> 0.097 257.2
TiO2 (mp-2657) <1 0 1> <1 -1 1> 0.098 257.2
C (mp-48) <1 0 0> <0 0 1> 0.099 234.5
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.100 215.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
123 47 31 -2 -2 8
47 140 46 9 1 0
31 46 138 5 -2 -6
-2 9 5 41 -2 2
-2 1 -2 -2 28 1
8 0 -6 2 1 35
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.9 -1.4 1.4 0.8 -2.5
-2.9 9 -2.3 -2 -0.9 0.4
-1.4 -2.3 8.4 -0.6 0.4 1.7
1.4 -2 -0.6 25.1 2.3 -1.8
0.8 -0.9 0.4 2.3 35.8 -1.2
-2.5 0.4 1.7 -1.8 -1.2 29.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PHO4 (mp-733468) 0.6997 0.000 4
Sr5As5HO18 (mp-709350) 0.5365 0.000 4
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 P H O
Final Energy/Atom
-6.7799 eV
Corrected Energy
-201.0735 eV
-201.0735 eV = -189.8369 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 918
  • 87196
  • 10504
Submitted by
User remarks:
  • Calcium hydrogenphosphate(V)
  • Monetite

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)