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AcSmTe2

Alexandria ALEX

Alex-ID: agm005666236 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcSmTe2
Alex-ID
agm005666236
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
273.48
ų
Cell a
4.4709
Å
Cell b
4.4709
Å
Cell c
15.7982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmTe2
Ac
2.00 · 25.0%
Sm
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.4256
eV/atom
Corrected total energy
-41.6356
eV
Raw total energy
-41.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4258
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

SmTe AcTe

Computed at

2023-07-13 16:22:13.198391

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: agm005666236).

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 agm005666236
data_agm005666236
_cell_length_a     4.47091
_cell_length_b     4.47091
_cell_length_c     15.79817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.48282
_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 0.66667 0.33333 0.25000 1.00000
  Ac2 Ac 0.33333 0.66667 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33333 0.66667 0.38531 1.00000
  Te2 Te 0.66667 0.33333 0.88531 1.00000
  Te3 Te 0.66667 0.33333 0.61469 1.00000
  Te4 Te 0.33333 0.66667 0.11469 1.00000
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