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Ho2TmHfAs4

Alexandria ALEX

Alex-ID: agm040279809 · Space group: Imma (#74)

Basic Information

Formula
Ho2TmHfAs4
Alex-ID
agm040279809
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.14
ų
Cell a
8.0216
Å
Cell b
8.0216
Å
Cell c
8.0216
Å
α angle
119.84
°
β angle
120.10
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TmHfAs4
Ho
4.00 · 25.0%
Tm
2.00 · 12.5%
Hf
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.3926
eV/atom
Corrected total energy
-106.6412
eV
Raw total energy
-106.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

HoTm2HfAs4 Ho3TmAs4 HfAs

Computed at

2025-03-09 10:32:00

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: agm040279809).

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 agm040279809
data_agm040279809
_cell_length_a     8.02155
_cell_length_b     8.02155
_cell_length_c     8.02155
_cell_angle_alpha  119.83990
_cell_angle_beta   120.09819
_cell_angle_gamma  90.05377
_cell_volume       365.14095
_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 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75440 0.75606 0.99833 1.00000
  As2 As 0.25773 0.75606 0.50167 1.00000
  As3 As 0.74227 0.24394 0.49833 1.00000
  As4 As 0.24560 0.24394 0.00167 1.00000
  As5 As 0.74919 0.23773 0.98854 1.00000
  As6 As 0.74919 0.76065 0.51146 1.00000
  As7 As 0.25081 0.23935 0.48854 1.00000
  As8 As 0.25081 0.76227 0.01146 1.00000
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