material

CaMoO4

ID:

mp-19330

DOI:

10.17188/1194251

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Powellite Calcium molybdate

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
Non-magnetic
Formation Energy / Atom
-2.707 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
4.06 g/cm3

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

Decomposes To
Stable
Band Gap
3.506 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 225.4
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 135.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 253.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 338.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 253.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 307.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 307.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 184.7
InP (mp-20351) <1 0 0> <0 0 1> 140.9
ZnO (mp-2133) <1 0 0> <1 0 0> 123.1
TeO2 (mp-2125) <0 1 0> <1 1 1> 274.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 56.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 112.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 184.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 184.7
SiC (mp-11714) <1 1 0> <1 0 1> 270.8
AlN (mp-661) <1 0 0> <0 0 1> 253.6
Te2W (mp-22693) <1 0 1> <1 0 1> 203.1
C (mp-66) <1 1 0> <1 0 1> 270.8
Au (mp-81) <1 0 0> <0 0 1> 140.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 253.6
Mg (mp-153) <1 1 0> <1 0 1> 203.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 261.2
Cu (mp-30) <1 0 0> <0 0 1> 225.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 261.2
Mg (mp-153) <1 0 0> <1 0 1> 67.7
GaN (mp-804) <1 0 0> <1 0 1> 67.7
BN (mp-984) <1 0 1> <1 0 1> 203.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 366.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 310.0
C (mp-48) <1 0 0> <1 1 0> 174.1
SiO2 (mp-6930) <1 0 0> <1 1 1> 274.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 112.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 310.0
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 135.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 274.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 307.8
LaF3 (mp-905) <1 1 0> <0 0 1> 281.8
SiC (mp-8062) <1 0 0> <0 0 1> 253.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 197.3
C (mp-48) <1 0 1> <1 0 1> 203.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 225.4
Ag (mp-124) <1 0 0> <0 0 1> 140.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 225.4
Ni (mp-23) <1 0 0> <0 0 1> 112.7
BN (mp-984) <0 0 1> <1 0 1> 203.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 253.6
SiC (mp-7631) <1 1 0> <1 0 0> 246.2
Al (mp-134) <1 1 0> <1 0 0> 184.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 184.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 56 47 0 0 -12
56 133 47 0 0 12
47 47 113 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
-12 12 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10.6 -3.9 -2.8 0 0 4.6
-3.9 10.6 -2.8 0 0 -4.6
-2.8 -2.8 11.2 0 0 0
0 0 0 34.7 0 0
0 0 0 0 34.7 0
4.6 -4.6 0 0 0 30.3
Shear Modulus GV
34 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgIO4 (mp-30037) 0.1312 0.052 3
CdMoO4 (mp-19039) 0.1149 0.000 3
CaWO4 (mp-19426) 0.1103 0.000 3
EuMoO4 (mp-1095254) 0.0826 0.000 3
EuVO4 (mp-1095395) 0.1203 0.027 3
KEu(MoO4)2 (mp-647282) 0.5549 0.404 4
CsPr(MoO4)2 (mp-649915) 0.5575 0.000 4
Cr2AgBiO8 (mp-565669) 0.3359 0.008 4
SrP2(HO)4 (mp-24297) 0.5507 0.013 4
KEu(MoO4)2 (mp-566325) 0.5174 0.000 4
TlCl2 (mp-27205) 0.1337 0.000 2
TlBr2 (mp-27398) 0.3428 0.000 2
InI2 (mp-29312) 0.3704 0.000 2
InBr2 (mp-568108) 0.2647 0.000 2
GaCl2 (mp-568848) 0.2869 0.000 2
DyZr9Si9PO40 (mp-686636) 0.6466 0.011 5
YZr5Si5PO24 (mp-532768) 0.6268 0.016 5
KCaNd(PO4)2 (mp-676934) 0.5911 0.000 5
K2BiMoPO8 (mp-566924) 0.6587 0.000 5
ErZr11Si11PO48 (mp-690951) 0.6409 0.009 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The precursor was synthesized by a HMTA-assisted rheological phase reaction [20]. All reagents were analytical grade and used without further purification. (NH4)6Mo7O244H2O, 1.77g, and 2.82g HMTA w [...]
The immobilization reactions of Cs, Sr, U and Mo from spent fuel elements (SFE) in the presence of basalts and basalt phases were investigated under hydrothermal, closed-system conditions. The exact C [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CaMoO4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Ca_sv Mo_pv O
Final Energy/Atom
-7.0882 eV
Corrected Energy
-97.7392 eV
-97.7392 eV = -85.0589 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 194078
  • 193793
  • 194079
  • 60555
  • 60554
  • 22351
  • 183447
  • 60553
  • 60558
  • 417513
  • 60556
  • 23699
  • 183446
  • 62219
  • 60557
  • 77334
  • 60552
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium molybdate

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)