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Be3Co3P

Alexandria ALEX

Alex-ID: agm005992966 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Be3Co3P
Alex-ID
agm005992966
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.73
ų
Cell a
5.1950
Å
Cell b
5.1950
Å
Cell c
5.0664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Co3P
Be
6.00 · 42.9%
Co
6.00 · 42.9%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-81.0622
eV
Raw total energy
-81.0622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
4.9574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Be3Co Be3Co4P BeP2

Computed at

2023-08-07 17:53:47.770156

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: agm005992966).

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 agm005992966
data_agm005992966
_cell_length_a     5.19496
_cell_length_b     5.19496
_cell_length_c     5.06644
_cell_angle_alpha  89.99681
_cell_angle_beta   89.99681
_cell_angle_gamma  89.69380
_cell_volume       136.72910
_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 0.26082 0.26082 0.50037 1.00000
  Be2 Be 0.25282 0.74718 0.50000 1.00000
  Be3 Be 0.74718 0.25282 0.50000 1.00000
  Be4 Be 0.26988 0.73012 0.00000 1.00000
  Be5 Be 0.73012 0.26988 1.00000 1.00000
  Be6 Be 0.73918 0.73918 0.49963 1.00000
  Co1 Co 0.99988 0.99988 0.75141 1.00000
  Co2 Co 0.49989 0.00033 0.25086 1.00000
  Co3 Co 0.00033 0.49989 0.25086 1.00000
  Co4 Co 0.50011 0.99967 0.74914 1.00000
  Co5 Co 0.99967 0.50011 0.74914 1.00000
  Co6 Co 0.00012 0.00012 0.24859 1.00000
  P1 P 0.25334 0.25334 0.99954 1.00000
  P2 P 0.74666 0.74666 0.00046 1.00000
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