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Be3Co4Mo

Alexandria ALEX

Alex-ID: agm006074040 · Space group: P4/mmm (#123)

Basic Information

Formula
Be3Co4Mo
Alex-ID
agm006074040
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.84
ų
Cell a
3.7750
Å
Cell b
5.6080
Å
Cell c
7.5501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Co4Mo
Be
6.00 · 37.5%
Mo
2.00 · 12.5%
Co
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.2190
eV/atom
Corrected total energy
-104.5142
eV
Raw total energy
-104.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.9409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Co3Mo BeCo Mo

Computed at

2023-09-14 16:24:04.863149

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: agm006074040).

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 agm006074040
data_agm006074040
_cell_length_a     3.77500
_cell_length_b     5.60802
_cell_length_c     7.55007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.83698
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.50000 0.00000 0.75000 1.00000
  Be4 Be 0.50000 0.00000 0.25000 1.00000
  Be5 Be 0.49998 0.50000 0.75000 1.00000
  Be6 Be 0.50002 0.50000 0.25000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.77042 0.00000 1.00000
  Co2 Co 0.50000 0.77042 0.50000 1.00000
  Co3 Co 0.50000 0.22958 0.00000 1.00000
  Co4 Co 0.50000 0.22958 0.50000 1.00000
  Co5 Co 0.00008 0.77041 0.75000 1.00000
  Co6 Co 0.99992 0.77041 0.25000 1.00000
  Co7 Co 0.99992 0.22959 0.25000 1.00000
  Co8 Co 0.00008 0.22959 0.75000 1.00000
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