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Ca(BeP)3

Alexandria ALEX

Alex-ID: agm005961585 · Space group: P6_3/m (#176)

Basic Information

Formula
Ca(BeP)3
Alex-ID
agm005961585
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
240.71
ų
Cell a
3.7171
Å
Cell b
8.6484
Å
Cell c
8.6466
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BeP)3
Ca
2.00 · 14.3%
Be
6.00 · 42.9%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-0.4440
eV/atom
Corrected total energy
-65.0372
eV
Raw total energy
-65.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.7659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_393_spg176

Decomposition

Be3P2 Ca(BeP)2 BeP2

Computed at

2023-08-04 16:53:21.527397

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: agm005961585).

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 agm005961585
data_agm005961585
_cell_length_a     3.71706
_cell_length_b     8.64842
_cell_length_c     8.64662
_cell_angle_alpha  120.00633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.70543
_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
  Ca1 Ca 0.25000 0.66664 0.33338 1.00000
  Ca2 Ca 0.75000 0.33336 0.66662 1.00000
  Be1 Be 0.25000 0.59721 0.94671 1.00000
  Be2 Be 0.25000 0.05331 0.65046 1.00000
  Be3 Be 0.25000 0.34935 0.40266 1.00000
  Be4 Be 0.75000 0.40279 0.05329 1.00000
  Be5 Be 0.75000 0.94669 0.34954 1.00000
  Be6 Be 0.75000 0.65065 0.59734 1.00000
  P1 P 0.25000 0.09004 0.39658 1.00000
  P2 P 0.25000 0.60334 0.69341 1.00000
  P3 P 0.25000 0.30659 0.90991 1.00000
  P4 P 0.75000 0.90996 0.60342 1.00000
  P5 P 0.75000 0.39666 0.30659 1.00000
  P6 P 0.75000 0.69341 0.09009 1.00000
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