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Pm2HoCuS5

Alexandria ALEX

Alex-ID: agm005157994 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2HoCuS5
Alex-ID
agm005157994
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
379.66
ų
Cell a
3.8951
Å
Cell b
8.6307
Å
Cell c
11.5925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoCuS5
Pm
4.00 · 22.2%
Ho
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.1140
eV/atom
Corrected total energy
-115.8056
eV
Raw total energy
-109.1710
eV

Electronic Structure

Indirect band gap
0.3907
eV
Direct band gap
0.3907
eV
DOS at Fermi level
0.0591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pm(HoS2)3 PmCuS2 Pm2S3

Computed at

2023-01-19 13:53:28.542956

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: agm005157994).

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 agm005157994
data_agm005157994
_cell_length_a     3.89511
_cell_length_b     8.63067
_cell_length_c     11.59249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04140
_cell_volume       379.65744
_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 0.87822 0.75644 0.81038 1.00000
  Pm2 Pm 0.10822 0.21644 0.68603 1.00000
  Pm3 Pm 0.12178 0.24356 0.31038 1.00000
  Pm4 Pm 0.89178 0.78356 0.18603 1.00000
  Ho1 Ho 0.80520 0.61039 0.51044 1.00000
  Ho2 Ho 0.19480 0.38961 0.01044 1.00000
  Cu1 Cu 0.55798 0.11597 0.95450 1.00000
  Cu2 Cu 0.44202 0.88403 0.45450 1.00000
  S1 S 0.35702 0.71404 0.00187 1.00000
  S2 S 0.68580 0.37161 0.84827 1.00000
  S3 S 0.49843 0.99685 0.77852 1.00000
  S4 S 0.28907 0.57815 0.67395 1.00000
  S5 S 0.95713 0.91426 0.56001 1.00000
  S6 S 0.64298 0.28596 0.50187 1.00000
  S7 S 0.31420 0.62839 0.34827 1.00000
  S8 S 0.50157 0.00315 0.27852 1.00000
  S9 S 0.71093 0.42185 0.17395 1.00000
  S10 S 0.04287 0.08574 0.06001 1.00000
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