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BaNaNdTe3

Alexandria ALEX

Alex-ID: agm005036367 · Space group: P2_1/m (#11)

Basic Information

Formula
BaNaNdTe3
Alex-ID
agm005036367
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
447.64
ų
Cell a
4.7163
Å
Cell b
9.5290
Å
Cell c
10.3280
Å
α angle
105.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaNdTe3
Ba
2.00 · 16.7%
Na
2.00 · 16.7%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-1.3834
eV/atom
Corrected total energy
-51.4786
eV
Raw total energy
-51.4786
eV

Electronic Structure

Indirect band gap
0.9454
eV
Direct band gap
0.9454
eV
DOS at Fermi level
-0.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

NaNdTe2 BaTe

Computed at

2022-07-06 07:14:01.665628

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: agm005036367).

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 agm005036367
data_agm005036367
_cell_length_a     4.71628
_cell_length_b     9.52900
_cell_length_c     10.32796
_cell_angle_alpha  105.32895
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.64050
_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
  Ba1 Ba 0.75000 0.79513 0.75837 1.00000
  Ba2 Ba 0.25000 0.20487 0.24163 1.00000
  Na1 Na 0.25000 0.08924 0.58609 1.00000
  Na2 Na 0.75000 0.91076 0.41391 1.00000
  Nd1 Nd 0.25000 0.67482 0.15799 1.00000
  Nd2 Nd 0.75000 0.32518 0.84201 1.00000
  Te1 Te 0.25000 0.74897 0.48233 1.00000
  Te2 Te 0.75000 0.89538 0.12250 1.00000
  Te3 Te 0.75000 0.44796 0.16141 1.00000
  Te4 Te 0.75000 0.25103 0.51767 1.00000
  Te5 Te 0.25000 0.55204 0.83859 1.00000
  Te6 Te 0.25000 0.10462 0.87750 1.00000
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