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Ba2BeP2

Alexandria ALEX

Alex-ID: agm005961846 · Space group: C2/m (#12)

Basic Information

Formula
Ba2BeP2
Alex-ID
agm005961846
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.13
ų
Cell a
3.9825
Å
Cell b
6.3295
Å
Cell c
11.2381
Å
α angle
81.04
°
β angle
79.79
°
γ angle
71.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BeP2
Ba
4.00 · 40.0%
Be
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.7918
eV/atom
Corrected total energy
-44.7010
eV
Raw total energy
-44.7010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1281
eV
DOS at Fermi level
1.4077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

Ba(BeP)2 Ba3P2

Computed at

2023-08-03 10:34:09.445484

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: agm005961846).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005961846
data_agm005961846
_cell_length_a     3.98254
_cell_length_b     6.32948
_cell_length_c     11.23815
_cell_angle_alpha  81.04447
_cell_angle_beta   79.79397
_cell_angle_gamma  71.66315
_cell_volume       263.12730
_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
  Ba1 Ba 0.65942 0.30639 0.37476 1.00000
  Ba2 Ba 0.91280 0.25715 0.91725 1.00000
  Ba3 Ba 0.34058 0.69361 0.62524 1.00000
  Ba4 Ba 0.08720 0.74285 0.08275 1.00000
  Be1 Be 0.60073 0.09732 0.70122 1.00000
  Be2 Be 0.39927 0.90268 0.29878 1.00000
  P1 P 0.06902 0.23314 0.62882 1.00000
  P2 P 0.65863 0.83497 0.84777 1.00000
  P3 P 0.93098 0.76686 0.37118 1.00000
  P4 P 0.34137 0.16503 0.15223 1.00000
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