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Na2LaBiTe4

Alexandria ALEX

Alex-ID: agm032104120 · Space group: Imma (#74)

Basic Information

Formula
Na2LaBiTe4
Alex-ID
agm032104120
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
549.65
ų
Cell a
9.1942
Å
Cell b
9.1942
Å
Cell c
9.1942
Å
α angle
120.69
°
β angle
119.26
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LaBiTe4
Na
4.00 · 25.0%
La
2.00 · 12.5%
Bi
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.9660
eV/atom
Corrected total energy
-63.4821
eV
Raw total energy
-63.4821
eV

Electronic Structure

Indirect band gap
1.3686
eV
Direct band gap
1.5051
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NaLaTe2 NaBiTe2

Computed at

2024-09-30 14:06:00.707531

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: agm032104120).

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 agm032104120
data_agm032104120
_cell_length_a     9.19421
_cell_length_b     9.19421
_cell_length_c     9.19421
_cell_angle_alpha  120.69458
_cell_angle_beta   119.26172
_cell_angle_gamma  90.04233
_cell_volume       549.65008
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.75535 0.25221 0.99685 1.00000
  Te2 Te 0.75535 0.75850 0.50315 1.00000
  Te3 Te 0.24465 0.24150 0.49685 1.00000
  Te4 Te 0.24465 0.74779 0.00315 1.00000
  Te5 Te 0.75984 0.24949 0.51035 1.00000
  Te6 Te 0.23915 0.24949 0.98965 1.00000
  Te7 Te 0.76085 0.75051 0.01035 1.00000
  Te8 Te 0.24016 0.75051 0.48965 1.00000
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