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ZrAs

Alexandria ALEX

Alex-ID: agm002071941 · Space group: R3m (#160)

Basic Information

Formula
ZrAs
Alex-ID
agm002071941
Elements
2
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
248.32
ų
Cell a
3.7894
Å
Cell b
3.7894
Å
Cell c
19.9677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAs
As
6.00 · 50.0%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.1131
eV/atom
Corrected total energy
-92.5437
eV
Raw total energy
-92.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.1553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_702_spg166

Decomposition

ZrAs

Computed at

2021-09-25 15:52:43

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: agm002071941).

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 agm002071941
data_agm002071941
_cell_length_a     3.78943
_cell_length_b     3.78943
_cell_length_c     19.96773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.31683
_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
  As1 As 0.00000 0.00000 0.90596 1.00000
  As2 As 0.33333 0.66667 0.57263 1.00000
  As3 As 0.66667 0.33333 0.23930 1.00000
  As4 As 0.00000 0.00000 0.73766 1.00000
  As5 As 0.33333 0.66667 0.40433 1.00000
  As6 As 0.66667 0.33333 0.07100 1.00000
  Zr1 Zr 0.00000 0.00000 0.32656 1.00000
  Zr2 Zr 0.33333 0.66667 0.99323 1.00000
  Zr3 Zr 0.66667 0.33333 0.65989 1.00000
  Zr4 Zr 0.00000 0.00000 0.14993 1.00000
  Zr5 Zr 0.33333 0.66667 0.81660 1.00000
  Zr6 Zr 0.66667 0.33333 0.48327 1.00000
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