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PmPaCoBr

Alexandria ALEX

Alex-ID: agm005216752 · Space group: R-3m (#166)

Basic Information

Formula
PmPaCoBr
Alex-ID
agm005216752
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.24
ų
Cell a
3.9445
Å
Cell b
3.9445
Å
Cell c
16.2089
Å
α angle
83.01
°
β angle
83.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPaCoBr
Pm
2.00 · 25.0%
Pa
2.00 · 25.0%
Co
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.7307
eV/atom
Corrected total energy
-51.9373
eV
Raw total energy
-51.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1826
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Pm7CoBr12 PaCo Pm Pa

Computed at

2022-07-10 11:06:58.125531

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: agm005216752).

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 agm005216752
data_agm005216752
_cell_length_a     3.94445
_cell_length_b     3.94445
_cell_length_c     16.20887
_cell_angle_alpha  83.01117
_cell_angle_beta   83.01117
_cell_angle_gamma  60.00000
_cell_volume       216.23575
_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 0.58561 0.58561 0.24318 1.00000
  Pm2 Pm 0.41439 0.41439 0.75682 1.00000
  Pa1 Pa 0.81052 0.81052 0.56843 1.00000
  Pa2 Pa 0.18948 0.18948 0.43157 1.00000
  Co1 Co 0.12008 0.12008 0.63975 1.00000
  Co2 Co 0.87992 0.87992 0.36025 1.00000
  Br1 Br 0.70672 0.70672 0.87984 1.00000
  Br2 Br 0.29328 0.29328 0.12016 1.00000
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