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ZrCrAs

Alexandria ALEX

Alex-ID: agm002145282 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrCrAs
Alex-ID
agm002145282
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.34
ų
Cell a
3.8030
Å
Cell b
3.8030
Å
Cell c
7.3119
Å
α angle
105.07
°
β angle
105.07
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCrAs
Cr
2.00 · 33.3%
As
2.00 · 33.3%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.6294
eV/atom
Corrected total energy
-49.4185
eV
Raw total energy
-49.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.3597
Total magnetisation
1.9092
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Cr ZrAs

Computed at

2018-05-23 10:49:57

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: agm002145282).

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 agm002145282
data_agm002145282
_cell_length_a     3.80298
_cell_length_b     3.80298
_cell_length_c     7.31187
_cell_angle_alpha  105.07402
_cell_angle_beta   105.07402
_cell_angle_gamma  89.98675
_cell_volume       98.33884
_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
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  As1 As 0.12316 0.12316 0.24623 1.00000
  As2 As 0.87684 0.87684 0.75377 1.00000
  Zr1 Zr 0.66704 0.66704 0.33384 1.00000
  Zr2 Zr 0.33296 0.33296 0.66616 1.00000
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