material

BePO4
ID:

mp-760410
DOI:

10.17188/1291629

Material Details

Final Magnetic Moment
0.999 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.548 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.063 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
2.04 g/cm3

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

Decomposes To
BeO + Be(PO3)2 + O2
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 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

Electronic Structure

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 296.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.001 114.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.001 228.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.001 205.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 296.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.002 200.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.003 91.2
Ge (mp-32) <1 0 0> <0 0 1> 0.005 296.5
C (mp-66) <1 0 0> <0 0 1> 0.005 114.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.005 228.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.005 342.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.006 114.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.011 182.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.011 177.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.013 301.2
Mg (mp-153) <1 0 1> <1 0 1> 0.013 168.8
Ag (mp-124) <1 1 0> <0 0 1> 0.014 342.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.015 159.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.015 205.2
Au (mp-81) <1 1 0> <0 0 1> 0.018 342.1
CdS (mp-672) <1 0 1> <1 0 1> 0.019 295.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.019 114.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.019 296.5
C (mp-48) <0 0 1> <0 0 1> 0.020 182.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.022 296.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.022 142.0
Mg (mp-153) <0 0 1> <0 0 1> 0.022 182.4
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.022 337.6
BN (mp-984) <1 0 1> <1 0 0> 0.024 142.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.024 106.5
SiC (mp-8062) <1 1 0> <1 0 1> 0.025 295.4
CdS (mp-672) <1 0 0> <1 1 0> 0.026 200.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.030 182.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.030 114.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.030 182.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.031 248.5
SiC (mp-7631) <1 1 1> <1 0 0> 0.032 248.5
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.034 248.5
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.034 126.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.035 251.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.036 251.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.036 296.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.038 168.8
C (mp-48) <1 1 0> <1 1 1> 0.038 165.4
AlN (mp-661) <1 1 0> <1 1 0> 0.039 301.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.039 205.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.039 205.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.045 228.0
GaN (mp-804) <1 0 1> <1 0 1> 0.046 168.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.047 275.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
46 -14 22 0 0 2
-14 47 22 0 0 -2
22 22 65 0 0 0
0 0 0 30 0 0
0 0 0 0 29 0
2 -2 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
38 21.1 -19.9 0 0 -1.9
21.1 37.4 -19.7 0 0 1.8
-19.9 -19.7 28.6 0 0 0
0 0 0 33.7 -0.1 0
0 0 0 -0.1 34.2 0
-1.9 1.8 0 0 0 69.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
2.61
Poisson's Ratio
0.12

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlPO4 (mp-7848) 0.2271 0.000 3
AlPO4 (mp-3955) 0.2474 0.009 3
AlPO4 (mp-4051) 0.2293 0.002 3
AlPO4 (mp-555941) 0.2497 0.011 3
AlPO4 (mp-5331) 0.2482 0.009 3
CsBeAsO4 (mp-9113) 0.7344 0.000 4
Cs2MgSi5O12 (mp-1019610) 0.7254 0.000 4
SiO2 (mp-7029) 0.1228 0.003 2
SiO2 (mp-6945) 0.1232 0.003 2
SiO2 (mp-558891) 0.1049 0.012 2
CeSe2 (mp-1080369) 0.0968 0.521 2
SiO2 (mp-546794) 0.1083 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: Be_sv P O
Final Energy/Atom
-6.9043 eV
Corrected Energy
-44.1737 eV
Uncorrected energy = -41.4257 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -44.1737 eV

Detailed input parameters and outputs for all calculations

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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)