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ZrAsI2

Alexandria ALEX

Alex-ID: agm002070586 · Space group: P1 (#1)

Basic Information

Formula
ZrAsI2
Alex-ID
agm002070586
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
344.99
ų
Cell a
7.4007
Å
Cell b
7.4325
Å
Cell c
7.4792
Å
α angle
80.75
°
β angle
62.32
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAsI2
I
4.00 · 50.0%
As
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-0.6541
eV/atom
Corrected total energy
-37.8290
eV
Raw total energy
-37.8290
eV

Electronic Structure

Indirect band gap
0.5804
eV
Direct band gap
0.6463
eV
DOS at Fermi level
-0.1896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3176_spg1

Decomposition

ZrAs2 ZrI4

Computed at

2021-09-25 14:23:47

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: agm002070586).

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 agm002070586
data_agm002070586
_cell_length_a     7.40071
_cell_length_b     7.43251
_cell_length_c     7.47924
_cell_angle_alpha  80.74859
_cell_angle_beta   62.32136
_cell_angle_gamma  71.26568
_cell_volume       344.98857
_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
  I1 I 0.37941 0.68720 0.75095 1.00000
  I2 I 0.03816 0.84693 0.43789 1.00000
  I3 I 0.62171 0.20698 0.15040 1.00000
  I4 I 0.66196 0.68975 0.17258 1.00000
  As1 As 0.03265 0.32541 0.58172 1.00000
  As2 As 0.27221 0.22063 0.75341 1.00000
  Zr1 Zr 0.34531 0.00466 0.46458 1.00000
  Zr2 Zr 0.34481 0.48384 0.46503 1.00000
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