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NaBeInI4

Alexandria ALEX

Alex-ID: agm005055367 · Space group: P2_1/m (#11)

Basic Information

Formula
NaBeInI4
Alex-ID
agm005055367
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
522.96
ų
Cell a
7.5476
Å
Cell b
7.9283
Å
Cell c
9.1639
Å
α angle
90.00
°
β angle
107.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBeInI4
Na
2.00 · 14.3%
Be
2.00 · 14.3%
In
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.7065
eV/atom
Corrected total energy
-37.9219
eV
Raw total energy
-37.9219
eV

Electronic Structure

Indirect band gap
2.7557
eV
Direct band gap
2.9761
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

BeI2 NaI InI

Computed at

2022-07-15 08:27:53.199584

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: agm005055367).

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 agm005055367
data_agm005055367
_cell_length_a     7.54757
_cell_length_b     7.92830
_cell_length_c     9.16394
_cell_angle_alpha  90.00000
_cell_angle_beta   107.50804
_cell_angle_gamma  90.00000
_cell_volume       522.96219
_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
  Na1 Na 0.75725 0.75000 0.44135 1.00000
  Na2 Na 0.24275 0.25000 0.55865 1.00000
  Be1 Be 0.22441 0.75000 0.31241 1.00000
  Be2 Be 0.77559 0.25000 0.68759 1.00000
  In1 In 0.75615 0.75000 0.93266 1.00000
  In2 In 0.24385 0.25000 0.06734 1.00000
  I1 I 0.98500 0.49245 0.73703 1.00000
  I2 I 0.01500 0.99245 0.26297 1.00000
  I3 I 0.01500 0.50755 0.26297 1.00000
  I4 I 0.98500 0.00755 0.73703 1.00000
  I5 I 0.40931 0.75000 0.13721 1.00000
  I6 I 0.59069 0.25000 0.86279 1.00000
  I7 I 0.41381 0.75000 0.57676 1.00000
  I8 I 0.58619 0.25000 0.42324 1.00000
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