Navigation

HEAS Data Platform · Materials Science Database

BeCuAs

Alexandria ALEX

Alex-ID: agm005647880 · Space group: P-3m1 (#164)

Basic Information

Formula
BeCuAs
Alex-ID
agm005647880
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
88.54
ų
Cell a
3.8507
Å
Cell b
3.8451
Å
Cell c
7.9213
Å
α angle
60.75
°
β angle
75.81
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCuAs
Be
2.00 · 33.3%
Cu
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-24.9277
eV
Raw total energy
-24.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
0.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6083_spg8

Decomposition

As Cu Be3As2

Computed at

2023-06-16 22:13:45.452320

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: agm005647880).

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 agm005647880
data_agm005647880
_cell_length_a     3.85069
_cell_length_b     3.84514
_cell_length_c     7.92125
_cell_angle_alpha  60.75097
_cell_angle_beta   75.80707
_cell_angle_gamma  59.90987
_cell_volume       88.54163
_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 0.66469 0.57353 0.09611 1.00000
  Be2 Be 0.33531 0.42647 0.90389 1.00000
  Cu1 Cu 0.66572 0.25704 0.41097 1.00000
  Cu2 Cu 0.33428 0.74296 0.58903 1.00000
  As1 As 0.33117 0.10658 0.23025 1.00000
  As2 As 0.66883 0.89342 0.76975 1.00000
Get direct link