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BaCu3P2

Alexandria ALEX

Alex-ID: agm005597751 · Space group: C2/m (#12)

Basic Information

Formula
BaCu3P2
Alex-ID
agm005597751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.69
ų
Cell a
4.0291
Å
Cell b
8.5140
Å
Cell c
11.1815
Å
α angle
37.86
°
β angle
79.62
°
γ angle
76.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu3P2
Ba
2.00 · 16.7%
Cu
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.3631
eV/atom
Corrected total energy
-54.8016
eV
Raw total energy
-54.8016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
3.6816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2246_spg12

Decomposition

Ba(Cu2P)2 Ba2Cu3P4

Computed at

2023-08-24 10:35:00.611071

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: agm005597751).

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 agm005597751
data_agm005597751
_cell_length_a     4.02909
_cell_length_b     8.51398
_cell_length_c     11.18153
_cell_angle_alpha  37.85659
_cell_angle_beta   79.62053
_cell_angle_gamma  76.31311
_cell_volume       228.69152
_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 0.90895 0.91621 0.26590 1.00000
  Ba2 Ba 0.09105 0.08379 0.73410 1.00000
  Cu1 Cu 0.30295 0.44886 0.94524 1.00000
  Cu2 Cu 0.88586 0.43351 0.79477 1.00000
  Cu3 Cu 0.71313 0.15854 0.41520 1.00000
  Cu4 Cu 0.28687 0.84146 0.58480 1.00000
  Cu5 Cu 0.11414 0.56649 0.20523 1.00000
  Cu6 Cu 0.69705 0.55114 0.05476 1.00000
  P1 P 0.44924 0.22877 0.87274 1.00000
  P2 P 0.55076 0.77123 0.12726 1.00000
  P3 P 0.74678 0.76033 0.74611 1.00000
  P4 P 0.25322 0.23967 0.25389 1.00000
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