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Pm2Cu12P7

Alexandria ALEX

Alex-ID: agm030762905 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Pm2Cu12P7
Alex-ID
agm030762905
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
303.45
ų
Cell a
9.5187
Å
Cell b
9.5187
Å
Cell c
3.8672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Cu12P7
Pm
2.00 · 9.5%
Cu
12.00 · 57.1%
P
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.3147
eV/atom
Corrected total energy
-103.8983
eV
Raw total energy
-103.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pm(Cu2P)2 CuP2 Cu

Computed at

2024-11-13 11:26:40.275745

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: agm030762905).

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 agm030762905
data_agm030762905
_cell_length_a     9.51872
_cell_length_b     9.51872
_cell_length_c     3.86723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.45076
_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
  Pm1 Pm 0.66667 0.33333 0.73983 1.00000
  Pm2 Pm 0.33333 0.66667 0.26017 1.00000
  Cu1 Cu 0.57419 0.95308 0.75137 1.00000
  Cu2 Cu 0.04692 0.62111 0.75137 1.00000
  Cu3 Cu 0.37889 0.42581 0.75137 1.00000
  Cu4 Cu 0.42581 0.04692 0.24863 1.00000
  Cu5 Cu 0.95308 0.37889 0.24863 1.00000
  Cu6 Cu 0.62111 0.57419 0.24863 1.00000
  Cu7 Cu 0.84781 0.73655 0.75166 1.00000
  Cu8 Cu 0.26345 0.11126 0.75166 1.00000
  Cu9 Cu 0.88874 0.15219 0.75166 1.00000
  Cu10 Cu 0.15219 0.26345 0.24834 1.00000
  Cu11 Cu 0.73655 0.88874 0.24834 1.00000
  Cu12 Cu 0.11126 0.84781 0.24834 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.58644 0.70562 0.75525 1.00000
  P3 P 0.29438 0.88082 0.75525 1.00000
  P4 P 0.11918 0.41356 0.75525 1.00000
  P5 P 0.41356 0.29438 0.24475 1.00000
  P6 P 0.70562 0.11918 0.24475 1.00000
  P7 P 0.88082 0.58644 0.24475 1.00000
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