Navigation

HEAS Data Platform · Materials Science Database

Be2FeCo5W2

Alexandria ALEX

Alex-ID: agm005143334 · Space group: P4/mbm (#127)

Basic Information

Formula
Be2FeCo5W2
Alex-ID
agm005143334
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
220.61
ų
Cell a
2.8497
Å
Cell b
8.7985
Å
Cell c
8.7985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2FeCo5W2
Be
4.00 · 20.0%
Fe
2.00 · 10.0%
Co
10.00 · 50.0%
W
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.0526
eV/atom
Corrected total energy
-155.9333
eV
Raw total energy
-155.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
12.6853
Total magnetisation
14.9294
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Fe7W6 BeCo W Co3W

Computed at

2022-07-14 15:23:12.273197

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: agm005143334).

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 agm005143334
data_agm005143334
_cell_length_a     2.84966
_cell_length_b     8.79855
_cell_length_c     8.79855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.60517
_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 0.12190 0.62190 1.00000
  Be2 Be 0.00000 0.87810 0.37810 1.00000
  Be3 Be 0.00000 0.62190 0.87810 1.00000
  Be4 Be 0.00000 0.37810 0.12190 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.20861 0.06306 1.00000
  Co2 Co 0.50000 0.79139 0.93694 1.00000
  Co3 Co 0.50000 0.06306 0.79139 1.00000
  Co4 Co 0.50000 0.70861 0.43694 1.00000
  Co5 Co 0.50000 0.93694 0.20861 1.00000
  Co6 Co 0.50000 0.29139 0.56306 1.00000
  Co7 Co 0.50000 0.56306 0.70861 1.00000
  Co8 Co 0.50000 0.43694 0.29139 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.67680 0.17680 1.00000
  W2 W 0.00000 0.32320 0.82320 1.00000
  W3 W 0.00000 0.17680 0.32320 1.00000
  W4 W 0.00000 0.82320 0.67680 1.00000
Get direct link