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PmSm3(HoS2)4

Alexandria ALEX

Alex-ID: agm046599072 · Space group: R-3m (#166)

Basic Information

Formula
PmSm3(HoS2)4
Alex-ID
agm046599072
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.92
ų
Cell a
7.9451
Å
Cell b
7.9451
Å
Cell c
7.9451
Å
α angle
59.29
°
β angle
59.29
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3(HoS2)4
Pm
1.00 · 6.3%
Sm
3.00 · 18.8%
Ho
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.3316
eV/atom
Corrected total energy
-107.5599
eV
Raw total energy
-102.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.8908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmHo4S5 PmSm4S5 Sm4HoS5

Computed at

2025-01-25 07:44:00

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: agm046599072).

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 agm046599072
data_agm046599072
_cell_length_a     7.94512
_cell_length_b     7.94512
_cell_length_c     7.94512
_cell_angle_alpha  59.29183
_cell_angle_beta   59.29183
_cell_angle_gamma  59.29183
_cell_volume       348.91982
_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
  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
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75359 0.25504 0.25504 1.00000
  S2 S 0.25504 0.75359 0.25504 1.00000
  S3 S 0.24569 0.24569 0.24569 1.00000
  S4 S 0.25504 0.25504 0.75359 1.00000
  S5 S 0.74496 0.74496 0.24641 1.00000
  S6 S 0.75431 0.75431 0.75431 1.00000
  S7 S 0.74496 0.24641 0.74496 1.00000
  S8 S 0.24641 0.74496 0.74496 1.00000
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