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HEAS Data Platform · Materials Science Database

Ba3Y3TmTe8

Alexandria ALEX

Alex-ID: agm004686802 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Y3TmTe8
Alex-ID
agm004686802
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
559.80
ų
Cell a
8.9898
Å
Cell b
8.9851
Å
Cell c
9.5345
Å
α angle
118.09
°
β angle
90.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Y3TmTe8
Ba
3.00 · 20.0%
Y
3.00 · 20.0%
Tm
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.5368
eV/atom
Corrected total energy
-77.8145
eV
Raw total energy
-77.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
4.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Y2(TmTe2)3 Ba(TmTe2)2 Y5Te6 BaTe

Computed at

2023-02-24 11:01:47.391014

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: agm004686802).

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 agm004686802
data_agm004686802
_cell_length_a     8.98979
_cell_length_b     8.98513
_cell_length_c     9.53449
_cell_angle_alpha  118.08598
_cell_angle_beta   90.01071
_cell_angle_gamma  119.99449
_cell_volume       559.79735
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26115 0.52236 0.28351 1.00000
  Te2 Te 0.73885 0.47764 0.71649 1.00000
  Te3 Te 0.76175 0.52350 0.28586 1.00000
  Te4 Te 0.23825 0.47650 0.71414 1.00000
  Te5 Te 0.76162 0.02417 0.28574 1.00000
  Te6 Te 0.23838 0.97583 0.71426 1.00000
  Te7 Te 0.26237 0.02411 0.28580 1.00000
  Te8 Te 0.73763 0.97589 0.71420 1.00000
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