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Pm2HoZnS5

Alexandria ALEX

Alex-ID: agm005158983 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2HoZnS5
Alex-ID
agm005158983
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
387.27
ų
Cell a
3.8504
Å
Cell b
8.6545
Å
Cell c
11.9202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoZnS5
Pm
4.00 · 22.2%
Ho
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-2.1131
eV/atom
Corrected total energy
-110.0267
eV
Raw total energy
-103.3921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_337_spg36

Decomposition

Pm(HoS2)3 Pm2S3 Zn ZnS

Computed at

2023-01-19 13:53:36.734824

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: agm005158983).

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 agm005158983
data_agm005158983
_cell_length_a     3.85042
_cell_length_b     8.65446
_cell_length_c     11.92017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.85316
_cell_volume       387.26648
_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 0.86807 0.73614 0.81873 1.00000
  Pm2 Pm 0.11469 0.22939 0.68394 1.00000
  Pm3 Pm 0.13193 0.26386 0.31873 1.00000
  Pm4 Pm 0.88531 0.77061 0.18394 1.00000
  Ho1 Ho 0.80235 0.60470 0.51577 1.00000
  Ho2 Ho 0.19765 0.39530 0.01577 1.00000
  Zn1 Zn 0.54527 0.09054 0.94660 1.00000
  Zn2 Zn 0.45473 0.90946 0.44660 1.00000
  S1 S 0.35629 0.71258 0.00436 1.00000
  S2 S 0.68347 0.36694 0.85471 1.00000
  S3 S 0.49297 0.98593 0.77145 1.00000
  S4 S 0.29063 0.58127 0.67556 1.00000
  S5 S 0.96046 0.92093 0.55285 1.00000
  S6 S 0.64371 0.28742 0.50436 1.00000
  S7 S 0.31653 0.63306 0.35471 1.00000
  S8 S 0.50703 0.01407 0.27145 1.00000
  S9 S 0.70937 0.41873 0.17556 1.00000
  S10 S 0.03954 0.07907 0.05285 1.00000
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