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PmHoSI

Alexandria ALEX

Alex-ID: agm005199769 · Space group: R3m (#160)

Basic Information

Formula
PmHoSI
Alex-ID
agm005199769
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
105.43
ų
Cell a
3.9550
Å
Cell b
3.9571
Å
Cell c
8.1054
Å
α angle
90.00
°
β angle
104.05
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoSI
Pm
1.00 · 25.0%
Ho
1.00 · 25.0%
S
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-1.5364
eV/atom
Corrected total energy
-21.1521
eV
Raw total energy
-20.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2095
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

Ho6S5 Pm2SI2 Ho

Computed at

2022-07-10 18:46:37.076764

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: agm005199769).

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 agm005199769
data_agm005199769
_cell_length_a     3.95495
_cell_length_b     3.95710
_cell_length_c     8.10544
_cell_angle_alpha  90.00231
_cell_angle_beta   104.05249
_cell_angle_gamma  120.01485
_cell_volume       105.43239
_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 0.50787 0.15186 0.67471 1.00000
  Ho1 Ho 0.09853 0.94724 0.06124 1.00000
  S1 S 0.31161 0.55373 0.88031 1.00000
  I1 I 0.95988 0.37797 0.35341 1.00000
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