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BaCu2(GeAs3)2

Alexandria ALEX

Alex-ID: agm004574641 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaCu2(GeAs3)2
Alex-ID
agm004574641
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.40
ų
Cell a
7.3422
Å
Cell b
5.9719
Å
Cell c
8.6406
Å
α angle
121.58
°
β angle
85.44
°
γ angle
65.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu2(GeAs3)2
Ba
1.00 · 9.1%
Cu
2.00 · 18.2%
Ge
2.00 · 18.2%
As
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.1020
eV/atom
Corrected total energy
-48.4965
eV
Raw total energy
-48.4965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1048
eV
DOS at Fermi level
3.9692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_463_spg2

Decomposition

Ba2Cu3As4 GeAs2 Cu

Computed at

2022-06-23 15:32:55.769553

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: agm004574641).

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 agm004574641
data_agm004574641
_cell_length_a     7.34221
_cell_length_b     5.97190
_cell_length_c     8.64065
_cell_angle_alpha  121.57730
_cell_angle_beta   85.44134
_cell_angle_gamma  65.77444
_cell_volume       272.40154
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.19495 0.78992 0.83699 1.00000
  Cu2 Cu 0.80505 0.21008 0.16301 1.00000
  Ge1 Ge 0.83842 0.32991 0.71067 1.00000
  Ge2 Ge 0.16158 0.67009 0.28933 1.00000
  As1 As 0.46996 0.69084 0.96862 1.00000
  As2 As 0.03429 0.35666 0.06415 1.00000
  As3 As 0.02060 0.78451 0.60743 1.00000
  As4 As 0.96571 0.64334 0.93585 1.00000
  As5 As 0.97940 0.21549 0.39257 1.00000
  As6 As 0.53004 0.30916 0.03138 1.00000
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