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Cs3Cu3P2

Alexandria ALEX

Alex-ID: agm070901463 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs3Cu3P2
Alex-ID
agm070901463
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,118.96
ų
Cell a
10.3818
Å
Cell b
10.3818
Å
Cell c
10.3818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cu3P2
Cs
12.00 · 37.5%
Cu
12.00 · 37.5%
P
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.1692
eV/atom
Corrected total energy
-108.8911
eV
Raw total energy
-108.8911
eV

Electronic Structure

Indirect band gap
0.0392
eV
Direct band gap
0.1486
eV
DOS at Fermi level
15.1552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1855_spg212

Decomposition

Cs3Cu3P2

Computed at

2024-08-07 10:39:14.878988

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: agm070901463).

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 agm070901463
data_agm070901463
_cell_length_a     10.38179
_cell_length_b     10.38179
_cell_length_c     10.38179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1118.96427
_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
  Cs1 Cs 0.12500 0.68970 0.56030 1.00000
  Cs2 Cs 0.37500 0.31030 0.06030 1.00000
  Cs3 Cs 0.87500 0.18970 0.93970 1.00000
  Cs4 Cs 0.62500 0.81030 0.43970 1.00000
  Cs5 Cs 0.56030 0.12500 0.68970 1.00000
  Cs6 Cs 0.06030 0.37500 0.31030 1.00000
  Cs7 Cs 0.93970 0.87500 0.18970 1.00000
  Cs8 Cs 0.43970 0.62500 0.81030 1.00000
  Cs9 Cs 0.68970 0.56030 0.12500 1.00000
  Cs10 Cs 0.31030 0.06030 0.37500 1.00000
  Cs11 Cs 0.18970 0.93970 0.87500 1.00000
  Cs12 Cs 0.81030 0.43970 0.62500 1.00000
  Cu1 Cu 0.12500 0.40689 0.84311 1.00000
  Cu2 Cu 0.37500 0.59311 0.34311 1.00000
  Cu3 Cu 0.87500 0.90689 0.65689 1.00000
  Cu4 Cu 0.62500 0.09311 0.15689 1.00000
  Cu5 Cu 0.84311 0.12500 0.40689 1.00000
  Cu6 Cu 0.34311 0.37500 0.59311 1.00000
  Cu7 Cu 0.65689 0.87500 0.90689 1.00000
  Cu8 Cu 0.15689 0.62500 0.09311 1.00000
  Cu9 Cu 0.40689 0.84311 0.12500 1.00000
  Cu10 Cu 0.59311 0.34311 0.37500 1.00000
  Cu11 Cu 0.90689 0.65689 0.87500 1.00000
  Cu12 Cu 0.09311 0.15689 0.62500 1.00000
  P1 P 0.48922 0.48922 0.48922 1.00000
  P2 P 0.01078 0.51078 0.98922 1.00000
  P3 P 0.51078 0.98922 0.01078 1.00000
  P4 P 0.98922 0.01078 0.51078 1.00000
  P5 P 0.73922 0.23922 0.26078 1.00000
  P6 P 0.76078 0.76078 0.76078 1.00000
  P7 P 0.23922 0.26078 0.73922 1.00000
  P8 P 0.26078 0.73922 0.23922 1.00000
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