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Be2CrI6

Alexandria ALEX

Alex-ID: agm097974281 · Space group: P1 (#1)

Basic Information

Formula
Be2CrI6
Alex-ID
agm097974281
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
401.50
ų
Cell a
5.1129
Å
Cell b
5.1274
Å
Cell c
15.5437
Å
α angle
80.73
°
β angle
88.59
°
γ angle
86.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CrI6
Be
2.00 · 22.2%
Cr
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-29.1574
eV
Raw total energy
-29.1574
eV

Electronic Structure

Indirect band gap
0.0050
eV
Direct band gap
0.0059
eV
DOS at Fermi level
0.5578
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_6231_spg2

Decomposition

CrI3 Cr BeI2

Computed at

2025-04-08 12:58:06

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: agm097974281).

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 agm097974281
data_agm097974281
_cell_length_a     5.11289
_cell_length_b     5.12743
_cell_length_c     15.54366
_cell_angle_alpha  80.72513
_cell_angle_beta   88.59413
_cell_angle_gamma  86.82661
_cell_volume       401.49828
_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
  Be1 Be 0.38660 0.27751 0.17706 1.00000
  Be2 Be 0.16589 0.40742 0.34156 1.00000
  Cr1 Cr 0.44759 0.31456 0.73101 1.00000
  I1 I 0.54343 0.18824 0.05029 1.00000
  I2 I 0.00879 0.49892 0.46812 1.00000
  I3 I 0.45071 0.84495 0.66849 1.00000
  I4 I 0.50188 0.08337 0.32164 1.00000
  I5 I 0.94454 0.28335 0.79476 1.00000
  I6 I 0.05057 0.60168 0.19707 1.00000
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