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La4Pm4Sm3

Alexandria ALEX

Alex-ID: agm005697465 · Space group: Immm (#71)

Basic Information

Formula
La4Pm4Sm3
Alex-ID
agm005697465
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
398.04
ų
Cell a
3.6627
Å
Cell b
9.6809
Å
Cell c
12.3610
Å
α angle
113.05
°
β angle
98.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm4Sm3
La
4.00 · 36.4%
Pm
4.00 · 36.4%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
0.1208
eV/atom
Corrected total energy
-51.5537
eV
Raw total energy
-51.5537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2023-06-29 23:45:45.974400

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: agm005697465).

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 agm005697465
data_agm005697465
_cell_length_a     3.66272
_cell_length_b     9.68093
_cell_length_c     12.36099
_cell_angle_alpha  113.05367
_cell_angle_beta   98.51998
_cell_angle_gamma  90.00001
_cell_volume       398.03632
_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 0.64542 0.47590 0.29079 1.00000
  La2 La 0.35458 0.18511 0.70921 1.00000
  La3 La 0.35458 0.52410 0.70921 1.00000
  La4 La 0.64542 0.81489 0.29079 1.00000
  Pm1 Pm 0.73562 0.23564 0.47128 1.00000
  Pm2 Pm 0.26438 0.76436 0.52872 1.00000
  Pm3 Pm 0.50000 0.81305 1.00000 1.00000
  Pm4 Pm 0.50000 0.18695 0.00000 1.00000
  Sm1 Sm 0.89496 0.89496 0.78992 1.00000
  Sm2 Sm 0.10504 0.10504 0.21008 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
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