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TbHoAs2

Alexandria ALEX

Alex-ID: agm073227906 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbHoAs2
Alex-ID
agm073227906
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
296.03
ų
Cell a
9.2076
Å
Cell b
9.2076
Å
Cell c
5.8229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoAs2
Tb
3.00 · 25.0%
Ho
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.5377
eV/atom
Corrected total energy
-73.9816
eV
Raw total energy
-73.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.5032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12389_spg65

Decomposition

Tb3HoAs4 TbHo3As4

Computed at

2025-01-14 06:33:29

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: agm073227906).

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 agm073227906
data_agm073227906
_cell_length_a     9.20764
_cell_length_b     9.20764
_cell_length_c     5.82291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15530
_cell_volume       296.02813
_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 0.66691 0.33309 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.33309 0.66691 0.50000 1.00000
  Ho1 Ho 0.16643 0.83357 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.83357 0.16643 0.00000 1.00000
  As1 As 0.16591 0.83409 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.83409 0.16591 0.50000 1.00000
  As4 As 0.66741 0.33259 0.00000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
  As6 As 0.33259 0.66741 0.00000 1.00000
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