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Zr2In2As

Alexandria ALEX

Alex-ID: agm005411052 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zr2In2As
Alex-ID
agm005411052
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.49
ų
Cell a
8.2353
Å
Cell b
8.2353
Å
Cell c
8.2353
Å
α angle
152.93
°
β angle
152.93
°
γ angle
38.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2In2As
Zr
2.00 · 40.0%
In
2.00 · 40.0%
As
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5188
eV/atom
Formation energy
-0.0945
eV/atom
Corrected total energy
-27.7578
eV
Raw total energy
-27.7578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Zr3As2 Zr2In5 ZrAs

Computed at

2023-03-17 10:10:02.928525

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: agm005411052).

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 agm005411052
data_agm005411052
_cell_length_a     8.23526
_cell_length_b     8.23526
_cell_length_c     8.23526
_cell_angle_alpha  152.92812
_cell_angle_beta   152.92812
_cell_angle_gamma  38.65947
_cell_volume       115.48620
_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 0.59252 0.59252 0.00000 1.00000
  Zr2 Zr 0.40748 0.40748 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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