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Ba2NdTe3

Alexandria ALEX

Alex-ID: agm005758767 · Space group: C2/m (#12)

Basic Information

Formula
Ba2NdTe3
Alex-ID
agm005758767
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.81
ų
Cell a
8.2951
Å
Cell b
8.2951
Å
Cell c
8.3881
Å
α angle
99.51
°
β angle
99.51
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NdTe3
Ba
4.00 · 33.3%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.6321
eV/atom
Corrected total energy
-55.6709
eV
Raw total energy
-55.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.3431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NdTe BaTe

Computed at

2023-08-25 06:02:42.211678

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: agm005758767).

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 agm005758767
data_agm005758767
_cell_length_a     8.29508
_cell_length_b     8.29509
_cell_length_c     8.38809
_cell_angle_alpha  99.51365
_cell_angle_beta   99.51366
_cell_angle_gamma  119.98806
_cell_volume       471.81269
_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 0.83334 0.16666 0.50000 1.00000
  Ba2 Ba 0.33333 0.66667 0.00000 1.00000
  Ba3 Ba 0.17194 0.82806 0.50000 1.00000
  Ba4 Ba 0.49474 0.50526 0.50000 1.00000
  Nd1 Nd 0.00110 0.99890 1.00000 1.00000
  Nd2 Nd 0.66556 0.33444 0.00000 1.00000
  Te1 Te 0.60749 0.94082 0.77309 1.00000
  Te2 Te 0.05918 0.39251 0.22691 1.00000
  Te3 Te 0.90596 0.58883 0.76795 1.00000
  Te4 Te 0.25549 0.23929 0.76795 1.00000
  Te5 Te 0.41118 0.09404 0.23205 1.00000
  Te6 Te 0.76071 0.74451 0.23205 1.00000
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