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Ba3(CuP)4

Alexandria ALEX

Alex-ID: agm009078902 · Space group: Immm (#71)

Basic Information

Formula
Ba3(CuP)4
Alex-ID
agm009078902
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
242.05
ų
Cell a
12.6164
Å
Cell b
12.6164
Å
Cell c
12.6164
Å
α angle
160.77
°
β angle
158.52
°
γ angle
28.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CuP)4
Ba
3.00 · 27.3%
Cu
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.5105
eV/atom
Corrected total energy
-49.6630
eV
Raw total energy
-49.6630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
2.8578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_67_spg12

Decomposition

Ba(Cu2P)2 BaCuP Ba2Cu3P4

Computed at

2024-05-03 14:05:16.690493

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: agm009078902).

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 agm009078902
data_agm009078902
_cell_length_a     12.61643
_cell_length_b     12.61643
_cell_length_c     12.61643
_cell_angle_alpha  160.76944
_cell_angle_beta   158.52257
_cell_angle_gamma  28.98310
_cell_volume       242.05315
_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 0.65198 0.15198 0.50000 1.00000
  Ba2 Ba 0.34802 0.84802 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.05793 0.05793 0.00000 1.00000
  Cu2 Cu 0.94207 0.94207 0.00000 1.00000
  Cu3 Cu 0.79348 0.29348 0.50000 1.00000
  Cu4 Cu 0.20652 0.70652 0.50000 1.00000
  P1 P 0.09843 0.59843 0.50000 1.00000
  P2 P 0.74969 0.74969 0.00000 1.00000
  P3 P 0.25031 0.25031 0.00000 1.00000
  P4 P 0.90157 0.40157 0.50000 1.00000
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