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Pm12PaCo7

Alexandria ALEX

Alex-ID: agm005809055 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm12PaCo7
Alex-ID
agm005809055
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
528.72
ų
Cell a
8.8408
Å
Cell b
8.8408
Å
Cell c
8.8408
Å
α angle
109.63
°
β angle
109.63
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12PaCo7
Pm
12.00 · 60.0%
Pa
1.00 · 5.0%
Co
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-118.3023
eV
Raw total energy
-118.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
19.8662
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pm5Co2 PmPaCo2 PmCo

Computed at

2023-07-15 17:52:18.736178

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: agm005809055).

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 agm005809055
data_agm005809055
_cell_length_a     8.84078
_cell_length_b     8.84078
_cell_length_c     8.84078
_cell_angle_alpha  109.63260
_cell_angle_beta   109.63260
_cell_angle_gamma  109.63261
_cell_volume       528.72166
_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 0.90478 0.34268 0.75692 1.00000
  Pm2 Pm 0.65732 0.24308 0.09522 1.00000
  Pm3 Pm 0.42465 0.12953 0.34335 1.00000
  Pm4 Pm 0.87047 0.65665 0.57535 1.00000
  Pm5 Pm 0.24308 0.09522 0.65732 1.00000
  Pm6 Pm 0.65665 0.57535 0.87047 1.00000
  Pm7 Pm 0.34335 0.42465 0.12953 1.00000
  Pm8 Pm 0.75692 0.90478 0.34268 1.00000
  Pm9 Pm 0.12953 0.34335 0.42465 1.00000
  Pm10 Pm 0.57535 0.87047 0.65665 1.00000
  Pm11 Pm 0.34268 0.75692 0.90478 1.00000
  Pm12 Pm 0.09522 0.65732 0.24308 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.04507 0.73287 0.95708 1.00000
  Co2 Co 0.26713 0.04292 0.95493 1.00000
  Co3 Co 0.04292 0.95493 0.26713 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.95708 0.04507 0.73287 1.00000
  Co6 Co 0.73287 0.95708 0.04507 1.00000
  Co7 Co 0.95493 0.26713 0.04292 1.00000
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