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BaPa2(CuSe3)2

Alexandria ALEX

Alex-ID: agm004575554 · Space group: P-1 (#2)

Basic Information

Formula
BaPa2(CuSe3)2
Alex-ID
agm004575554
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
336.94
ų
Cell a
7.5633
Å
Cell b
8.3956
Å
Cell c
7.2328
Å
α angle
122.23
°
β angle
82.77
°
γ angle
70.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPa2(CuSe3)2
Ba
1.00 · 9.1%
Pa
2.00 · 18.2%
Cu
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-1.0797
eV/atom
Corrected total energy
-62.0602
eV
Raw total energy
-62.0602
eV

Electronic Structure

Indirect band gap
0.0110
eV
Direct band gap
0.0266
eV
DOS at Fermi level
9.0454
Total magnetisation
2.0428
μB

Additional Information

Prototype ID

AB2C2D6_472_spg2

Decomposition

Ba(PaSe3)2 Cu

Computed at

2022-06-25 19:28:48.251225

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: agm004575554).

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 agm004575554
data_agm004575554
_cell_length_a     7.56332
_cell_length_b     8.39564
_cell_length_c     7.23282
_cell_angle_alpha  122.23446
_cell_angle_beta   82.77389
_cell_angle_gamma  70.10518
_cell_volume       336.93972
_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
  Pa1 Pa 0.82583 0.35498 0.82321 1.00000
  Pa2 Pa 0.17417 0.64502 0.17679 1.00000
  Cu1 Cu 0.15405 0.80289 0.89025 1.00000
  Cu2 Cu 0.84595 0.19711 0.10975 1.00000
  Se1 Se 0.46218 0.72603 0.98628 1.00000
  Se2 Se 0.88076 0.52481 0.26280 1.00000
  Se3 Se 0.12428 0.93381 0.66786 1.00000
  Se4 Se 0.11924 0.47519 0.73720 1.00000
  Se5 Se 0.87572 0.06619 0.33214 1.00000
  Se6 Se 0.53782 0.27397 0.01372 1.00000
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