Navigation

HEAS Data Platform · Materials Science Database

La3Be2Co7

Alexandria ALEX

Alex-ID: agm024266554 · Space group: R-3m (#166)

Basic Information

Formula
La3Be2Co7
Alex-ID
agm024266554
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.47
ų
Cell a
8.3310
Å
Cell b
8.3310
Å
Cell c
8.3310
Å
α angle
35.53
°
β angle
35.53
°
γ angle
35.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Be2Co7
La
3.00 · 25.0%
Be
2.00 · 16.7%
Co
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-73.2966
eV
Raw total energy
-73.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0469
Total magnetisation
3.0511
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

BeCo Co LaCo

Computed at

2025-05-15 12:40:56

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: agm024266554).

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 agm024266554
data_agm024266554
_cell_length_a     8.33096
_cell_length_b     8.33096
_cell_length_c     8.33096
_cell_angle_alpha  35.52596
_cell_angle_beta   35.52596
_cell_angle_gamma  35.52596
_cell_volume       174.47426
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.13943 0.13943 0.13943 1.00000
  La3 La 0.86057 0.86057 0.86057 1.00000
  Be1 Be 0.33333 0.33333 0.33333 1.00000
  Be2 Be 0.66667 0.66667 0.66667 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.07856 0.57347 0.57347 1.00000
  Co3 Co 0.57347 0.57347 0.07856 1.00000
  Co4 Co 0.57347 0.07856 0.57347 1.00000
  Co5 Co 0.92144 0.42653 0.42653 1.00000
  Co6 Co 0.42653 0.92144 0.42653 1.00000
  Co7 Co 0.42653 0.42653 0.92144 1.00000
Get direct link