Navigation

HEAS Data Platform · Materials Science Database

BaCuAs2

Alexandria ALEX

Alex-ID: agm002335367 · Space group: Fmm2 (#42)

Basic Information

Formula
BaCuAs2
Alex-ID
agm002335367
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
199.04
ų
Cell a
4.1761
Å
Cell b
4.1761
Å
Cell c
11.7816
Å
α angle
99.79
°
β angle
99.79
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuAs2
As
4.00 · 50.0%
Ba
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.5562
eV/atom
Corrected total energy
-35.2129
eV
Raw total energy
-35.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
6.6429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

BaCuAs2

Computed at

2019-02-06 06:08:37

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: agm002335367).

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 agm002335367
data_agm002335367
_cell_length_a     4.17610
_cell_length_b     4.17610
_cell_length_c     11.78165
_cell_angle_alpha  99.79318
_cell_angle_beta   99.79318
_cell_angle_gamma  92.23573
_cell_volume       199.03635
_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
  As1 As 0.31903 0.31903 0.61604 1.00000
  As2 As 0.70289 0.70289 0.38393 1.00000
  As3 As 0.92435 0.51414 0.00003 1.00000
  As4 As 0.51414 0.92435 0.00003 1.00000
  Ba1 Ba 0.12968 0.12968 0.24086 1.00000
  Ba2 Ba 0.88867 0.88867 0.75915 1.00000
  Cu1 Cu 0.26047 0.76077 0.49998 1.00000
  Cu2 Cu 0.76077 0.26047 0.49998 1.00000
Get direct link