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Pm2Ho3S4

Alexandria ALEX

Alex-ID: agm005689355 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm2Ho3S4
Alex-ID
agm005689355
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
212.14
ų
Cell a
3.9036
Å
Cell b
3.9036
Å
Cell c
16.0754
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho3S4
Pm
2.00 · 22.2%
Ho
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-2.0571
eV/atom
Corrected total energy
-58.2607
eV
Raw total energy
-55.6068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3773
Total magnetisation
0.3217
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm4HoS5 PmHo4S5 Ho

Computed at

2023-06-30 21:54:14.420085

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: agm005689355).

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 agm005689355
data_agm005689355
_cell_length_a     3.90357
_cell_length_b     3.90357
_cell_length_c     16.07543
_cell_angle_alpha  90.01399
_cell_angle_beta   89.98591
_cell_angle_gamma  119.99942
_cell_volume       212.13823
_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 0.66689 0.33311 0.79295 1.00000
  Pm2 Pm 0.33311 0.66689 0.20705 1.00000
  Ho1 Ho 0.66641 0.33359 0.41023 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.33359 0.66641 0.58977 1.00000
  S1 S 0.33344 0.66656 0.90294 1.00000
  S2 S 0.99974 0.00026 0.31352 1.00000
  S3 S 0.00026 0.99974 0.68648 1.00000
  S4 S 0.66656 0.33344 0.09706 1.00000
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