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La4PmSm3As8

Alexandria ALEX

Alex-ID: agm050181497 · Space group: R-3m (#166)

Basic Information

Formula
La4PmSm3As8
Alex-ID
agm050181497
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
449.44
ų
Cell a
8.5996
Å
Cell b
8.5996
Å
Cell c
8.5996
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PmSm3As8
La
4.00 · 25.0%
Pm
1.00 · 6.3%
Sm
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5470
eV/atom
Corrected total energy
-100.5798
eV
Raw total energy
-100.5798
eV

Electronic Structure

Indirect band gap
0.0082
eV
Direct band gap
0.0082
eV
DOS at Fermi level
2.8252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

PmSm3As4 LaAs

Computed at

2025-01-14 07:42:32

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: agm050181497).

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 agm050181497
data_agm050181497
_cell_length_a     8.59957
_cell_length_b     8.59957
_cell_length_c     8.59957
_cell_angle_alpha  59.97528
_cell_angle_beta   59.97528
_cell_angle_gamma  59.97528
_cell_volume       449.43956
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74694 0.24796 0.24796 1.00000
  As2 As 0.24796 0.74694 0.24796 1.00000
  As3 As 0.25253 0.25253 0.25253 1.00000
  As4 As 0.24796 0.24796 0.74694 1.00000
  As5 As 0.75204 0.75204 0.25306 1.00000
  As6 As 0.74747 0.74747 0.74747 1.00000
  As7 As 0.75204 0.25306 0.75204 1.00000
  As8 As 0.25306 0.75204 0.75204 1.00000
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