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La(Pm3Co)2

Alexandria ALEX

Alex-ID: agm005706764 · Space group: Immm (#71)

Basic Information

Formula
La(Pm3Co)2
Alex-ID
agm005706764
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
519.61
ų
Cell a
8.7831
Å
Cell b
8.7831
Å
Cell c
8.7831
Å
α angle
109.30
°
β angle
106.09
°
γ angle
113.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pm3Co)2
La
2.00 · 11.1%
Pm
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-95.0550
eV
Raw total energy
-95.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
22.7717
Total magnetisation
0.4257
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Pm3Co LaPm2Co Pm

Computed at

2023-07-06 21:59:47.810501

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: agm005706764).

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 agm005706764
data_agm005706764
_cell_length_a     8.78306
_cell_length_b     8.78307
_cell_length_c     8.78306
_cell_angle_alpha  109.29755
_cell_angle_beta   106.09099
_cell_angle_gamma  113.10157
_cell_volume       519.61210
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.49556 0.30258 0.19299 1.00000
  Pm2 Pm 0.50443 0.69742 0.80701 1.00000
  Pm3 Pm 0.89041 0.69742 0.19299 1.00000
  Pm4 Pm 0.10959 0.30258 0.80701 1.00000
  Pm5 Pm 0.22725 0.78513 0.01238 1.00000
  Pm6 Pm 0.77275 0.21487 0.98762 1.00000
  Pm7 Pm 0.77275 0.78513 0.55789 1.00000
  Pm8 Pm 0.22725 0.21487 0.44211 1.00000
  Pm9 Pm 0.30544 0.00064 0.69520 1.00000
  Pm10 Pm 0.69456 0.99936 0.30480 1.00000
  Pm11 Pm 0.69456 0.38977 0.69520 1.00000
  Pm12 Pm 0.30544 0.61023 0.30480 1.00000
  Co1 Co 0.50000 0.38951 0.88951 1.00000
  Co2 Co 0.50000 0.61049 0.11049 1.00000
  Co3 Co 0.38962 0.00000 0.38962 1.00000
  Co4 Co 0.61038 1.00000 0.61038 1.00000
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