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HfZr2As3

Alexandria ALEX

Alex-ID: agm005653395 · Space group: Immm (#71)

Basic Information

Formula
HfZr2As3
Alex-ID
agm005653395
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.10
ų
Cell a
3.8742
Å
Cell b
5.4386
Å
Cell c
6.6881
Å
α angle
113.99
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2As3
Hf
1.00 · 16.7%
Zr
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.0317
eV/atom
Corrected total energy
-47.1884
eV
Raw total energy
-47.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ZrAs HfAs

Computed at

2023-08-07 04:45:21.336277

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: agm005653395).

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 agm005653395
data_agm005653395
_cell_length_a     3.87419
_cell_length_b     5.43863
_cell_length_c     6.68807
_cell_angle_alpha  113.99090
_cell_angle_beta   106.83606
_cell_angle_gamma  90.00000
_cell_volume       122.10461
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.82891 0.82891 0.15781 1.00000
  Zr2 Zr 0.17109 0.17109 0.84219 1.00000
  As1 As 0.83729 0.33729 0.17458 1.00000
  As2 As 0.16271 0.66271 0.82542 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
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