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Zr3As4

Alexandria ALEX

Alex-ID: agm005486925 · Space group: P6/mmm (#191)

Basic Information

Formula
Zr3As4
Alex-ID
agm005486925
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
141.10
ų
Cell a
5.8021
Å
Cell b
5.8021
Å
Cell c
4.8397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3As4
Zr
3.00 · 42.9%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6346
eV/atom
Formation energy
-0.3816
eV/atom
Corrected total energy
-46.9139
eV
Raw total energy
-46.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
3.1513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

ZrAs2 ZrAs

Computed at

2023-03-17 22:28:55.321098

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: agm005486925).

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 agm005486925
data_agm005486925
_cell_length_a     5.80213
_cell_length_b     5.80213
_cell_length_c     4.83973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.09960
_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
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.25275 1.00000
  As2 As 0.00000 0.00000 0.74725 1.00000
  As3 As 0.66667 0.33333 0.50000 1.00000
  As4 As 0.33333 0.66667 0.50000 1.00000
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