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Pm3(Co2B)2

Alexandria ALEX

Alex-ID: agm003341990 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Co2B)2
Alex-ID
agm003341990
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.39
ų
Cell a
3.5080
Å
Cell b
5.4135
Å
Cell c
8.1874
Å
α angle
102.19
°
β angle
90.00
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Co2B)2
Pm
3.00 · 33.3%
Co
4.00 · 44.4%
B
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-0.1309
eV/atom
Corrected total energy
-57.2801
eV
Raw total energy
-57.2801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7029
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Pm(CoB)2 PmCo

Computed at

2022-01-27 00:10:19.021171

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: agm003341990).

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 agm003341990
data_agm003341990
_cell_length_a     3.50800
_cell_length_b     5.41347
_cell_length_c     8.18739
_cell_angle_alpha  102.18806
_cell_angle_beta   90.00000
_cell_angle_gamma  108.90541
_cell_volume       143.38534
_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 0.38620 0.77240 0.62057 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.61380 0.22760 0.37943 1.00000
  Co1 Co 0.73244 0.46488 0.08772 1.00000
  Co2 Co 0.10693 0.21386 0.66339 1.00000
  Co3 Co 0.89307 0.78614 0.33661 1.00000
  Co4 Co 0.26756 0.53512 0.91228 1.00000
  B1 B 0.31824 0.63648 0.19781 1.00000
  B2 B 0.68176 0.36352 0.80219 1.00000
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