material

BeP2
ID:

mp-27148
DOI:

10.17188/1201369

Tags: Beryllium phosphide (1/2)

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
-0.321 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
2.48 g/cm3

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

Decomposes To
Stable
Band Gap
0.859 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 2262 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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.001 227.2
Te2Mo (mp-602) <0 0 1> <1 1 -1> 0.004 131.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.024 319.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.024 220.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.024 220.1
Mg (mp-153) <0 0 1> <1 1 0> 0.029 220.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.036 319.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.042 319.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.043 319.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.050 319.3
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.061 227.2
LiF (mp-1138) <1 1 0> <1 0 -1> 0.061 214.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.065 202.3
C (mp-66) <1 1 0> <1 0 -1> 0.071 107.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.071 319.3
C (mp-66) <1 0 0> <0 1 0> 0.082 75.7
SiC (mp-11714) <1 1 0> <1 0 -1> 0.086 107.2
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.131 227.2
CdS (mp-672) <1 0 0> <0 1 0> 0.133 227.2
SiO2 (mp-6930) <1 1 1> <1 1 -1> 0.163 262.6
Ni (mp-23) <1 1 0> <1 1 -1> 0.175 262.6
NaCl (mp-22862) <1 1 0> <1 0 0> 0.177 319.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.186 319.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.205 202.3
AlN (mp-661) <1 0 0> <0 1 0> 0.206 303.0
AlN (mp-661) <1 1 0> <1 0 -1> 0.250 107.2
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.258 151.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.263 159.7
Au (mp-81) <1 1 0> <1 0 1> 0.274 147.3
Ag (mp-124) <1 1 0> <1 0 1> 0.279 147.3
Cu (mp-30) <1 1 0> <1 0 1> 0.280 147.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.281 239.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.298 159.7
Cu (mp-30) <1 0 0> <1 1 0> 0.302 220.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.310 202.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.334 319.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.338 319.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.350 239.5
Ni (mp-23) <1 0 0> <1 1 0> 0.357 110.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.363 319.3
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.374 227.2
C (mp-48) <1 1 0> <1 0 0> 0.378 239.5
Cu (mp-30) <1 1 1> <0 1 0> 0.380 227.2
Au (mp-81) <1 1 1> <0 1 0> 0.386 151.5
TbScO3 (mp-31119) <1 1 1> <1 0 -1> 0.397 214.5
DyScO3 (mp-31120) <1 1 1> <1 0 -1> 0.402 214.5
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.410 227.2
ZrO2 (mp-2858) <1 1 1> <1 1 -1> 0.412 262.6
Ag (mp-124) <1 1 1> <0 1 0> 0.420 151.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.426 303.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
177 50 42 0 14 0
50 165 53 0 0 0
42 53 175 0 -15 0
0 0 0 86 0 -1
14 0 -15 0 75 0
0 0 0 -1 0 86
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.6 -1.2 0 -1.4 0
-1.6 7.1 -1.8 0 -0.1 0
-1.2 -1.8 6.7 0 1.5 0
0 0 0 11.6 0 0.1
-1.4 -0.1 1.5 0 13.9 0
0 0 0 0.1 0 11.6
Shear Modulus GV
74 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
9.88 -0.00 -0.12
-0.00 9.94 -0.00
-0.12 -0.00 9.79
Dielectric Tensor εij (total)
10.10 -0.00 -0.11
-0.00 10.15 -0.00
-0.11 -0.00 10.03
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.87
Polycrystalline dielectric constant εpoly
(total)
10.09
Refractive Index n
3.14
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu2SiTe3 (mp-675120) 0.0579 0.001 3
In2AsSe (mp-676682) 0.0576 0.132 3
Cu2GeS3 (mp-1072589) 0.0645 0.000 3
Cu2GeSe3 (mp-4728) 0.0620 0.000 3
Ag2SnSe3 (mp-1096812) 0.0664 0.000 3
GaFe2AgTe4 (mp-1079848) 0.0967 0.411 4
MnCu2SnS4 (mp-986979) 0.0911 0.000 4
ZnCu2SiTe4 (mp-1078498) 0.0971 0.000 4
ZnCu2GeSe4 (mp-10824) 0.0869 0.004 4
ZnCu2GeTe4 (mp-12854) 0.0683 0.005 4
CuI (mp-22895) 0.1040 0.007 2
CuI (mp-673245) 0.1002 0.008 2
ZnTe (mp-571195) 0.0838 0.004 2
BC7 (mp-1095030) 0.1130 0.275 2
SiGe (mp-1096549) 0.0776 0.070 2
Si (mp-149) 0.1694 0.000 1
Sn (mp-117) 0.1694 0.000 1
C (mp-66) 0.1694 0.136 1
Ge (mp-32) 0.1694 0.000 1
Se (mp-12771) 0.1694 0.514 1
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
Final Energy/Atom
-5.1762 eV
Corrected Energy
-124.2279 eV
-124.2279 eV = -124.2279 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 2262
Submitted by
User remarks:
  • Beryllium phosphide (1/2)

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)