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HoTm4MgS8

Alexandria ALEX

Alex-ID: agm004920060 · Space group: R3m (#160)

Basic Information

Formula
HoTm4MgS8
Alex-ID
agm004920060
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
346.85
ų
Cell a
7.8835
Å
Cell b
7.8835
Å
Cell c
7.8895
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm4MgS8
Ho
1.00 · 7.1%
Tm
4.00 · 28.6%
Mg
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-2.2969
eV/atom
Corrected total energy
-89.2358
eV
Raw total energy
-83.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Tm2MgS4 Tm3S4 Ho3S4

Computed at

2022-07-02 12:13:54.399712

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: agm004920060).

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 agm004920060
data_agm004920060
_cell_length_a     7.88354
_cell_length_b     7.88354
_cell_length_c     7.88946
_cell_angle_alpha  60.02483
_cell_angle_beta   60.02483
_cell_angle_gamma  60.00000
_cell_volume       346.84634
_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
  Ho1 Ho 0.00263 0.00263 0.99212 1.00000
  Tm1 Tm 0.62508 0.62508 0.12477 1.00000
  Tm2 Tm 0.00265 0.49198 0.50272 1.00000
  Tm3 Tm 0.49198 0.00265 0.50272 1.00000
  Tm4 Tm 0.00265 0.00265 0.50272 1.00000
  Mg1 Mg 0.37509 0.37509 0.87474 1.00000
  S1 S 0.24676 0.76319 0.74329 1.00000
  S2 S 0.76319 0.24676 0.74329 1.00000
  S3 S 0.24676 0.24676 0.74329 1.00000
  S4 S 0.24539 0.24539 0.26383 1.00000
  S5 S 0.75680 0.22584 0.26056 1.00000
  S6 S 0.22584 0.75680 0.26056 1.00000
  S7 S 0.75680 0.75680 0.26056 1.00000
  S8 S 0.75839 0.75839 0.72484 1.00000
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