Be3P2
Alexandria ALEXAlex-ID: agm005254791 · Space group: I4_1/acd (#142)
Basic Information
Formula
Be3P2
Alex-ID
agm005254791
Elements
2
Sites
80
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
1,068.12
ų
Cell a
12.4986
Å
Cell b
12.4986
Å
Cell c
12.4986
Å
α angle
131.64
°
β angle
131.64
°
γ angle
70.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Be3P2
Be
48.00 · 60.0%
P
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0867
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-364.5131
eV
Raw total energy
-364.5131
eV
Electronic Structure
Indirect band gap
0.1453
eV
Direct band gap
0.1453
eV
DOS at Fermi level
2.3735
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3_56_spg142
Decomposition
Be3P2
Computed at
2023-02-24 11:07:48.270276
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254791).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005254791
data_agm005254791
_cell_length_a 12.49858
_cell_length_b 12.49858
_cell_length_c 12.49858
_cell_angle_alpha 131.63873
_cell_angle_beta 131.63873
_cell_angle_gamma 70.80021
_cell_volume 1068.11606
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be1 Be 0.82851 0.81846 0.27357 1.00000
Be2 Be 0.56846 0.79489 0.48994 1.00000
Be3 Be 0.30495 0.07851 0.51006 1.00000
Be4 Be 0.42149 0.19505 0.48994 1.00000
Be5 Be 0.70511 0.93154 0.51006 1.00000
Be6 Be 0.94505 0.95511 0.27357 1.00000
Be7 Be 0.68154 0.67149 0.72643 1.00000
Be8 Be 0.54489 0.55495 0.72643 1.00000
Be9 Be 0.92149 0.43154 0.22643 1.00000
Be10 Be 0.18154 0.45511 0.01006 1.00000
Be11 Be 0.44505 0.17149 0.98994 1.00000
Be12 Be 0.32851 0.05495 0.01006 1.00000
Be13 Be 0.04489 0.31846 0.98994 1.00000
Be14 Be 0.80495 0.29489 0.22643 1.00000
Be15 Be 0.06846 0.57851 0.77357 1.00000
Be16 Be 0.20511 0.69505 0.77357 1.00000
Be17 Be 0.81017 0.07708 0.50279 1.00000
Be18 Be 0.82708 0.82429 0.76690 1.00000
Be19 Be 0.05739 0.06017 0.23310 1.00000
Be20 Be 0.43983 0.44261 0.76690 1.00000
Be21 Be 0.67571 0.67292 0.23310 1.00000
Be22 Be 0.19261 0.92571 0.50279 1.00000
Be23 Be 0.42292 0.68983 0.49721 1.00000
Be24 Be 0.57429 0.30739 0.49721 1.00000
Be25 Be 0.93983 0.17292 0.99721 1.00000
Be26 Be 0.92292 0.42571 0.73310 1.00000
Be27 Be 0.69261 0.18983 0.26690 1.00000
Be28 Be 0.31017 0.80739 0.73310 1.00000
Be29 Be 0.07429 0.57708 0.26690 1.00000
Be30 Be 0.55739 0.32429 0.99721 1.00000
Be31 Be 0.32708 0.56017 0.00279 1.00000
Be32 Be 0.17571 0.94261 0.00279 1.00000
Be33 Be 0.55537 0.81394 0.00810 1.00000
Be34 Be 0.56394 0.05584 0.75857 1.00000
Be35 Be 0.29727 0.80537 0.24143 1.00000
Be36 Be 0.69463 0.20273 0.75857 1.00000
Be37 Be 0.44416 0.93606 0.24143 1.00000
Be38 Be 0.95273 0.69416 0.00810 1.00000
Be39 Be 0.68606 0.94463 0.99190 1.00000
Be40 Be 0.80584 0.54727 0.99190 1.00000
Be41 Be 0.19463 0.43606 0.49190 1.00000
Be42 Be 0.18606 0.19416 0.74143 1.00000
Be43 Be 0.45273 0.44463 0.25857 1.00000
Be44 Be 0.05537 0.04727 0.74143 1.00000
Be45 Be 0.30584 0.31394 0.25857 1.00000
Be46 Be 0.79727 0.55584 0.49190 1.00000
Be47 Be 0.06394 0.30537 0.50810 1.00000
Be48 Be 0.94416 0.70273 0.50810 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.75000 0.25000 0.50000 1.00000
P3 P 0.25000 0.75000 0.50000 1.00000
P4 P 0.50000 0.50000 0.00000 1.00000
P5 P 0.75000 0.75000 0.00000 1.00000
P6 P 0.50000 0.00000 0.50000 1.00000
P7 P 0.00000 0.50000 0.50000 1.00000
P8 P 0.25000 0.25000 0.00000 1.00000
P9 P 0.37500 0.62500 0.75000 1.00000
P10 P 0.37500 0.12500 0.75000 1.00000
P11 P 0.37500 0.62500 0.25000 1.00000
P12 P 0.87500 0.12500 0.75000 1.00000
P13 P 0.37500 0.12500 0.25000 1.00000
P14 P 0.87500 0.62500 0.75000 1.00000
P15 P 0.87500 0.12500 0.25000 1.00000
P16 P 0.87500 0.62500 0.25000 1.00000
P17 P 0.62500 0.86105 0.73605 1.00000
P18 P 0.61105 0.37500 0.73605 1.00000
P19 P 0.63895 0.87500 0.26395 1.00000
P20 P 0.12500 0.88895 0.26395 1.00000
P21 P 0.12500 0.38895 0.76395 1.00000
P22 P 0.13895 0.87500 0.76395 1.00000
P23 P 0.11105 0.37500 0.23605 1.00000
P24 P 0.62500 0.36105 0.23605 1.00000
P25 P 0.00719 0.00719 0.51437 1.00000
P26 P 0.75719 0.74281 0.50000 1.00000
P27 P 0.24281 0.25719 0.50000 1.00000
P28 P 0.49281 0.49281 0.48563 1.00000
P29 P 0.74281 0.24281 0.98563 1.00000
P30 P 0.99281 0.50719 0.00000 1.00000
P31 P 0.50719 0.99281 0.00000 1.00000
P32 P 0.25719 0.75719 0.01437 1.00000
