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PmCoSn

Alexandria ALEX

Alex-ID: agm005694673 · Space group: Pnma (#62)

Basic Information

Formula
PmCoSn
Alex-ID
agm005694673
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
254.42
ų
Cell a
4.6586
Å
Cell b
7.1176
Å
Cell c
7.6728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCoSn
Pm
4.00 · 33.3%
Co
4.00 · 33.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-68.9893
eV
Raw total energy
-68.9893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
7.3062
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Co PmSn

Computed at

2023-06-17 06:11:54.668182

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: agm005694673).

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 agm005694673
data_agm005694673
_cell_length_a     4.65864
_cell_length_b     7.11756
_cell_length_c     7.67283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.41694
_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 0.25000 0.81233 0.46796 1.00000
  Pm2 Pm 0.75000 0.31233 0.03204 1.00000
  Pm3 Pm 0.25000 0.68767 0.96796 1.00000
  Pm4 Pm 0.75000 0.18767 0.53204 1.00000
  Co1 Co 0.75000 0.56062 0.35843 1.00000
  Co2 Co 0.75000 0.93938 0.85843 1.00000
  Co3 Co 0.25000 0.06062 0.14157 1.00000
  Co4 Co 0.25000 0.43938 0.64157 1.00000
  Sn1 Sn 0.75000 0.88478 0.19402 1.00000
  Sn2 Sn 0.75000 0.61522 0.69402 1.00000
  Sn3 Sn 0.25000 0.11522 0.80598 1.00000
  Sn4 Sn 0.25000 0.38478 0.30598 1.00000
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