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Ac3La3SmTe8

Alexandria ALEX

Alex-ID: agm048399773 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac3La3SmTe8
Alex-ID
agm048399773
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
563.31
ų
Cell a
9.3163
Å
Cell b
9.3163
Å
Cell c
9.3163
Å
α angle
59.35
°
β angle
59.35
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La3SmTe8
Ac
3.00 · 20.0%
La
3.00 · 20.0%
Sm
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.5459
eV/atom
Corrected total energy
-80.1528
eV
Raw total energy
-80.1528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_70_spg12

Decomposition

AcLa4Te5 Ac3LaTe4 Ac2Te3 SmTe

Computed at

2025-02-28 21:31:52

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: agm048399773).

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 agm048399773
data_agm048399773
_cell_length_a     9.31631
_cell_length_b     9.31631
_cell_length_c     9.31631
_cell_angle_alpha  59.35073
_cell_angle_beta   59.35073
_cell_angle_gamma  59.35073
_cell_volume       563.31331
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.75324 0.75324 0.75324 1.00000
  Te2 Te 0.24676 0.24676 0.24676 1.00000
  Te3 Te 0.25405 0.25405 0.75215 1.00000
  Te4 Te 0.74595 0.74595 0.24785 1.00000
  Te5 Te 0.75215 0.25405 0.25405 1.00000
  Te6 Te 0.24785 0.74595 0.74595 1.00000
  Te7 Te 0.25405 0.75215 0.25405 1.00000
  Te8 Te 0.74595 0.24785 0.74595 1.00000
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