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Ho3TmAs4

Alexandria ALEX

Alex-ID: agm046904366 · Space group: P2/c (#13)

Basic Information

Formula
Ho3TmAs4
Alex-ID
agm046904366
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
387.13
ų
Cell a
7.0822
Å
Cell b
8.1883
Å
Cell c
7.0823
Å
α angle
90.00
°
β angle
109.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmAs4
Ho
6.00 · 37.5%
Tm
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.5236
eV/atom
Corrected total energy
-97.9877
eV
Raw total energy
-97.9877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
1.6035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Ho3TmAs4

Computed at

2025-01-02 04:04:48

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: agm046904366).

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 agm046904366
data_agm046904366
_cell_length_a     7.08225
_cell_length_b     8.18829
_cell_length_c     7.08235
_cell_angle_alpha  90.00000
_cell_angle_beta   109.51265
_cell_angle_gamma  90.00000
_cell_volume       387.12762
_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 0.50000 0.62532 0.25000 1.00000
  Ho2 Ho 0.50000 0.37468 0.75000 1.00000
  Ho3 Ho 0.00000 0.37475 0.25000 1.00000
  Ho4 Ho 0.00000 0.87503 0.25000 1.00000
  Ho5 Ho 0.00000 0.62525 0.75000 1.00000
  Ho6 Ho 0.00000 0.12497 0.75000 1.00000
  Tm1 Tm 0.50000 0.12486 0.25000 1.00000
  Tm2 Tm 0.50000 0.87514 0.75000 1.00000
  As1 As 0.74923 0.37423 0.49908 1.00000
  As2 As 0.74839 0.12403 0.00012 1.00000
  As3 As 0.74923 0.62577 0.99908 1.00000
  As4 As 0.74839 0.87597 0.50012 1.00000
  As5 As 0.25161 0.12403 0.49988 1.00000
  As6 As 0.25077 0.37423 0.00092 1.00000
  As7 As 0.25161 0.87597 0.99988 1.00000
  As8 As 0.25077 0.62577 0.50092 1.00000
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