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Ho2TiAs3

Alexandria ALEX

Alex-ID: agm032553952 · Space group: Immm (#71)

Basic Information

Formula
Ho2TiAs3
Alex-ID
agm032553952
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
131.38
ų
Cell a
6.8454
Å
Cell b
6.8454
Å
Cell c
6.8454
Å
α angle
146.56
°
β angle
131.40
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TiAs3
Ho
2.00 · 33.3%
Ti
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-1.2264
eV/atom
Corrected total energy
-38.3589
eV
Raw total energy
-38.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3074
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C3_2030_spg44

Decomposition

TiAs HoAs

Computed at

2025-04-14 14:05:27

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: agm032553952).

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 agm032553952
data_agm032553952
_cell_length_a     6.84539
_cell_length_b     6.84539
_cell_length_c     6.84539
_cell_angle_alpha  146.55984
_cell_angle_beta   131.39552
_cell_angle_gamma  60.28309
_cell_volume       131.37771
_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 0.17083 0.67083 0.50000 1.00000
  Ho2 Ho 0.82917 0.32917 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  As1 As 0.34810 0.34810 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.65190 0.65190 0.00000 1.00000
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