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La4Pm3Fe4

Alexandria ALEX

Alex-ID: agm009573294 · Space group: Immm (#71)

Basic Information

Formula
La4Pm3Fe4
Alex-ID
agm009573294
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
286.13
ų
Cell a
9.2610
Å
Cell b
9.2610
Å
Cell c
9.2610
Å
α angle
155.49
°
β angle
118.90
°
γ angle
66.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm3Fe4
La
4.00 · 36.4%
Pm
3.00 · 27.3%
Fe
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
0.2287
eV/atom
Corrected total energy
-65.2967
eV
Raw total energy
-65.2967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.3059
Total magnetisation
-3.1620
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Fe Pm La4Fe

Computed at

2024-03-25 15:31:27.247047

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: agm009573294).

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 agm009573294
data_agm009573294
_cell_length_a     9.26096
_cell_length_b     9.26096
_cell_length_c     9.26096
_cell_angle_alpha  155.48695
_cell_angle_beta   118.89658
_cell_angle_gamma  66.85266
_cell_volume       286.13124
_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 0.47225 0.15845 0.31379 1.00000
  La2 La 0.15534 0.84155 0.31379 1.00000
  La3 La 0.52775 0.84155 0.68621 1.00000
  La4 La 0.84466 0.15845 0.68621 1.00000
  Pm1 Pm 0.87761 0.37761 0.50000 1.00000
  Pm2 Pm 0.12239 0.62239 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.30122 0.30122 0.00000 1.00000
  Fe2 Fe 0.69878 0.69878 0.00000 1.00000
  Fe3 Fe 0.87624 0.00000 0.87624 1.00000
  Fe4 Fe 0.12376 0.00000 0.12376 1.00000
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