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La3Pm2Ho3S8

Alexandria ALEX

Alex-ID: agm084526862 · Space group: R-3m (#166)

Basic Information

Formula
La3Pm2Ho3S8
Alex-ID
agm084526862
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.54
ų
Cell a
8.0845
Å
Cell b
8.0845
Å
Cell c
8.0845
Å
α angle
59.40
°
β angle
59.40
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2Ho3S8
La
3.00 · 18.8%
Pm
2.00 · 12.5%
Ho
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.3967
eV/atom
Corrected total energy
-109.3859
eV
Raw total energy
-104.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_19_spg166

Decomposition

La3PmS4 PmHo4S5 LaPm4S5

Computed at

2025-03-09 08:25:08

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: agm084526862).

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 agm084526862
data_agm084526862
_cell_length_a     8.08449
_cell_length_b     8.08449
_cell_length_c     8.08449
_cell_angle_alpha  59.40181
_cell_angle_beta   59.40181
_cell_angle_gamma  59.40181
_cell_volume       368.54433
_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 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  S1 S 0.75015 0.26521 0.75015 1.00000
  S2 S 0.24985 0.73479 0.24985 1.00000
  S3 S 0.26521 0.75015 0.75015 1.00000
  S4 S 0.73479 0.24985 0.24985 1.00000
  S5 S 0.75015 0.75015 0.26521 1.00000
  S6 S 0.24985 0.24985 0.73479 1.00000
  S7 S 0.25763 0.25763 0.25763 1.00000
  S8 S 0.74237 0.74237 0.74237 1.00000
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