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Y3BeI3

Alexandria ALEX

Alex-ID: agm005918331 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Y3BeI3
Alex-ID
agm005918331
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
871.19
ų
Cell a
10.4211
Å
Cell b
10.4211
Å
Cell c
10.4211
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3BeI3
Y
12.00 · 42.9%
Be
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.8045
eV/atom
Corrected total energy
-133.5891
eV
Raw total energy
-133.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7266
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Y7BeI12 YBe13 Y

Computed at

2023-08-04 17:09:38.525426

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: agm005918331).

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 agm005918331
data_agm005918331
_cell_length_a     10.42106
_cell_length_b     10.42106
_cell_length_c     10.42106
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       871.19205
_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
  Y1 Y 0.95716 0.47858 0.22858 1.00000
  Y2 Y 0.52142 0.04284 0.27142 1.00000
  Y3 Y 0.25000 0.02142 0.47858 1.00000
  Y4 Y 0.97858 0.75000 0.02142 1.00000
  Y5 Y 0.97858 0.22858 0.45716 1.00000
  Y6 Y 0.77142 0.02142 0.04284 1.00000
  Y7 Y 0.72858 0.45716 0.47858 1.00000
  Y8 Y 0.77142 0.75000 0.22858 1.00000
  Y9 Y 0.54284 0.27142 0.02142 1.00000
  Y10 Y 0.25000 0.22858 0.27142 1.00000
  Y11 Y 0.72858 0.27142 0.75000 1.00000
  Y12 Y 0.52142 0.47858 0.75000 1.00000
  Be1 Be 0.75000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.25000 0.50000 1.00000
  Be3 Be 0.75000 0.25000 0.25000 1.00000
  Be4 Be 0.00000 0.00000 0.25000 1.00000
  I1 I 0.24137 0.99137 0.98275 1.00000
  I2 I 0.75000 0.75863 0.74137 1.00000
  I3 I 0.48275 0.74137 0.99137 1.00000
  I4 I 0.00863 0.25000 0.99137 1.00000
  I5 I 0.25863 0.74137 0.25000 1.00000
  I6 I 0.49137 0.50862 0.25000 1.00000
  I7 I 0.24137 0.25000 0.75863 1.00000
  I8 I 0.25863 0.51725 0.50863 1.00000
  I9 I 0.75000 0.99137 0.50863 1.00000
  I10 I 0.01725 0.50863 0.75863 1.00000
  I11 I 0.00863 0.75863 0.51725 1.00000
  I12 I 0.49137 0.98275 0.74137 1.00000
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