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La3(PmCo)4

Alexandria ALEX

Alex-ID: agm003379765 · Space group: Immm (#71)

Basic Information

Formula
La3(PmCo)4
Alex-ID
agm003379765
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.91
ų
Cell a
4.8051
Å
Cell b
7.5568
Å
Cell c
8.7485
Å
α angle
115.59
°
β angle
105.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PmCo)4
La
3.00 · 27.3%
Pm
4.00 · 36.4%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-62.1228
eV
Raw total energy
-62.1228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.3263
Total magnetisation
0.8560
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

LaPm2Co La7Co3 PmCo

Computed at

2022-02-09 02:09:02.610029

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: agm003379765).

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 agm003379765
data_agm003379765
_cell_length_a     4.80511
_cell_length_b     7.55684
_cell_length_c     8.74853
_cell_angle_alpha  115.58767
_cell_angle_beta   105.93960
_cell_angle_gamma  90.00000
_cell_volume       272.91156
_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 0.10376 0.10376 0.20753 1.00000
  La2 La 0.89624 0.89624 0.79247 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.33089 0.11020 0.66178 1.00000
  Pm2 Pm 0.66911 0.44843 0.33822 1.00000
  Pm3 Pm 0.66911 0.88980 0.33822 1.00000
  Pm4 Pm 0.33089 0.55157 0.66178 1.00000
  Co1 Co 0.19791 0.69791 0.39583 1.00000
  Co2 Co 0.80209 0.30209 0.60417 1.00000
  Co3 Co 0.50000 0.85184 1.00000 1.00000
  Co4 Co 0.50000 0.14816 0.00000 1.00000
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