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TbHo2HfAs4

Alexandria ALEX

Alex-ID: agm093378428 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbHo2HfAs4
Alex-ID
agm093378428
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.17
ų
Cell a
6.9806
Å
Cell b
4.0253
Å
Cell c
6.9821
Å
α angle
90.00
°
β angle
109.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2HfAs4
Tb
1.00 · 12.5%
Ho
2.00 · 25.0%
Hf
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.4025
eV/atom
Corrected total energy
-53.5607
eV
Raw total energy
-53.5607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_780_spg5

Decomposition

Tb3HoAs4 TbHo3As4 HfAs

Computed at

2025-06-30 14:54:03

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: agm093378428).

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 agm093378428
data_agm093378428
_cell_length_a     6.98055
_cell_length_b     4.02528
_cell_length_c     6.98206
_cell_angle_alpha  90.00000
_cell_angle_beta   109.29103
_cell_angle_gamma  90.00000
_cell_volume       185.17118
_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 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  As1 As 0.75709 0.00000 0.74290 1.00000
  As2 As 0.24291 0.00000 0.25710 1.00000
  As3 As 0.76325 0.50000 0.26331 1.00000
  As4 As 0.23675 0.50000 0.73669 1.00000
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