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TbPm2HoS4

Alexandria ALEX

Alex-ID: agm030666845 · Space group: Imma (#74)

Basic Information

Formula
TbPm2HoS4
Alex-ID
agm030666845
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
354.18
ų
Cell a
7.9415
Å
Cell b
7.9415
Å
Cell c
7.9415
Å
α angle
120.08
°
β angle
119.91
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2HoS4
Tb
2.00 · 12.5%
Pm
4.00 · 25.0%
Ho
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.3438
eV/atom
Corrected total energy
-107.9438
eV
Raw total energy
-102.6361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.2158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmHo4S5 Tb4PmS5 TbPm4S5

Computed at

2025-03-07 19:29:32

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: agm030666845).

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 agm030666845
data_agm030666845
_cell_length_a     7.94148
_cell_length_b     7.94148
_cell_length_c     7.94148
_cell_angle_alpha  120.07868
_cell_angle_beta   119.91230
_cell_angle_gamma  90.00787
_cell_volume       354.17512
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  S1 S 0.26346 0.75344 0.51002 1.00000
  S2 S 0.74342 0.75344 0.98998 1.00000
  S3 S 0.25658 0.24656 0.01002 1.00000
  S4 S 0.73654 0.24656 0.48998 1.00000
  S5 S 0.74495 0.75188 0.50693 1.00000
  S6 S 0.74495 0.23802 0.99307 1.00000
  S7 S 0.25505 0.76198 0.00693 1.00000
  S8 S 0.25505 0.24812 0.49307 1.00000
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