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Be2CrI

Alexandria ALEX

Alex-ID: agm002800935 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Be2CrI
Alex-ID
agm002800935
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
120.40
ų
Cell a
6.7881
Å
Cell b
6.7881
Å
Cell c
5.4651
Å
α angle
51.61
°
β angle
51.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CrI
I
2.00 · 25.0%
Cr
2.00 · 25.0%
Be
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5826
eV/atom
Formation energy
1.2373
eV/atom
Corrected total energy
-27.3537
eV
Raw total energy
-27.3537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.3184
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Be2Cr Cr BeI2

Computed at

2016-03-17 05:48:39

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: agm002800935).

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 agm002800935
data_agm002800935
_cell_length_a     6.78811
_cell_length_b     6.78811
_cell_length_c     5.46507
_cell_angle_alpha  51.60745
_cell_angle_beta   51.60745
_cell_angle_gamma  90.00000
_cell_volume       120.40253
_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 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.60843 0.12500 0.25000 1.00000
  Be2 Be 0.14157 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.39157 0.75000 1.00000
  Be4 Be 0.87500 0.85843 0.75000 1.00000
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