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HoTm3Se4

Alexandria ALEX

Alex-ID: agm006015802 · Space group: P2/c (#13)

Basic Information

Formula
HoTm3Se4
Alex-ID
agm006015802
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
369.06
ų
Cell a
6.9750
Å
Cell b
6.9923
Å
Cell c
8.0122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm3Se4
Tm
6.00 · 37.5%
Ho
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.6717
eV/atom
Corrected total energy
-90.6578
eV
Raw total energy
-90.6578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.1158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

HoTmSe2 TmSe

Computed at

2023-10-05 12:10:38.093169

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: agm006015802).

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 agm006015802
data_agm006015802
_cell_length_a     6.97497
_cell_length_b     6.99229
_cell_length_c     8.01225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.18493
_cell_volume       369.06362
_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
  Tm1 Tm 0.75000 0.00000 0.37380 1.00000
  Tm2 Tm 0.25000 0.00000 0.62620 1.00000
  Tm3 Tm 0.75000 0.50000 0.62595 1.00000
  Tm4 Tm 0.75000 0.50000 0.12418 1.00000
  Tm5 Tm 0.25000 0.50000 0.37405 1.00000
  Tm6 Tm 0.25000 0.50000 0.87582 1.00000
  Ho1 Ho 0.75000 0.00000 0.87597 1.00000
  Ho2 Ho 0.25000 0.00000 0.12403 1.00000
  Se1 Se 0.00144 0.25113 0.62346 1.00000
  Se2 Se 0.49996 0.25292 0.87363 1.00000
  Se3 Se 0.50144 0.25113 0.37654 1.00000
  Se4 Se 0.99996 0.25292 0.12637 1.00000
  Se5 Se 0.00004 0.74708 0.87363 1.00000
  Se6 Se 0.49856 0.74887 0.62346 1.00000
  Se7 Se 0.50004 0.74708 0.12637 1.00000
  Se8 Se 0.99856 0.74887 0.37654 1.00000
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