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Ba(Cu3P2)2

Alexandria ALEX

Alex-ID: agm003661895 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Cu3P2)2
Alex-ID
agm003661895
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
181.81
ų
Cell a
6.2540
Å
Cell b
6.2540
Å
Cell c
6.2540
Å
α angle
96.98
°
β angle
116.05
°
γ angle
116.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Cu3P2)2
Ba
1.00 · 9.1%
Cu
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-49.1978
eV
Raw total energy
-49.1978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.9903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ba(CuP2)2 Ba(Cu2P)4

Computed at

2022-04-08 12:40:02.887381

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: agm003661895).

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 agm003661895
data_agm003661895
_cell_length_a     6.25396
_cell_length_b     6.25396
_cell_length_c     6.25396
_cell_angle_alpha  96.98232
_cell_angle_beta   116.05403
_cell_angle_gamma  116.05403
_cell_volume       181.81490
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.77153 0.47035 1.00000
  Cu2 Cu 0.00000 0.47035 0.77153 1.00000
  Cu3 Cu 0.69882 0.22847 0.22847 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.30118 0.52965 0.52965 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.14072 0.54421 1.00000
  P2 P 0.59651 0.45579 0.45579 1.00000
  P3 P 0.00000 0.54421 0.14072 1.00000
  P4 P 0.40349 0.85928 0.85928 1.00000
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