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K2PmHoS4

Alexandria ALEX

Alex-ID: agm004830367 · Space group: P2/m (#10)

Basic Information

Formula
K2PmHoS4
Alex-ID
agm004830367
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
214.92
ų
Cell a
4.1000
Å
Cell b
7.1029
Å
Cell c
7.7498
Å
α angle
107.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PmHoS4
K
2.00 · 25.0%
Pm
1.00 · 12.5%
Ho
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.2031
eV/atom
Corrected total energy
-45.6680
eV
Raw total energy
-43.0142
eV

Electronic Structure

Indirect band gap
2.2790
eV
Direct band gap
2.2790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KPmS2 KHoS2

Computed at

2023-01-30 18:52:33.768244

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: agm004830367).

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 agm004830367
data_agm004830367
_cell_length_a     4.09998
_cell_length_b     7.10295
_cell_length_c     7.74976
_cell_angle_alpha  107.76769
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.92334
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.22729 0.20203 1.00000
  S2 S 0.50000 0.77271 0.79797 1.00000
  S3 S 0.00000 0.25808 0.79506 1.00000
  S4 S 0.00000 0.74192 0.20494 1.00000
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