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NaBe2GaTe4

Alexandria ALEX

Alex-ID: agm004873085 · Space group: I-42m (#121)

Basic Information

Formula
NaBe2GaTe4
Alex-ID
agm004873085
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
226.46
ų
Cell a
6.0874
Å
Cell b
6.0875
Å
Cell c
7.4745
Å
α angle
114.02
°
β angle
114.02
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe2GaTe4
Na
1.00 · 12.5%
Be
2.00 · 25.0%
Ga
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.3726
eV/atom
Corrected total energy
-27.3480
eV
Raw total energy
-27.3480
eV

Electronic Structure

Indirect band gap
1.4276
eV
Direct band gap
1.6539
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

NaGaTe2 BeTe

Computed at

2023-01-21 17:33:44.641132

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: agm004873085).

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 agm004873085
data_agm004873085
_cell_length_a     6.08740
_cell_length_b     6.08750
_cell_length_c     7.47452
_cell_angle_alpha  114.02372
_cell_angle_beta   114.01694
_cell_angle_gamma  90.02854
_cell_volume       226.45623
_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 0.00032 0.00029 0.00058 1.00000
  Be1 Be 0.75003 0.25004 0.50004 1.00000
  Be2 Be 0.25003 0.75000 0.50004 1.00000
  Ga1 Ga 0.49990 0.49990 0.99980 1.00000
  Te1 Te 0.59043 0.59043 0.71215 1.00000
  Te2 Te 0.40991 0.87801 0.28793 1.00000
  Te3 Te 0.87799 0.40991 0.28791 1.00000
  Te4 Te 0.12169 0.12170 0.71213 1.00000
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