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AcSmTe3

Alexandria ALEX

Alex-ID: agm017708196 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcSmTe3
Alex-ID
agm017708196
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
376.56
ų
Cell a
8.9543
Å
Cell b
4.5641
Å
Cell c
9.2515
Å
α angle
90.00
°
β angle
95.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmTe3
Ac
2.00 · 20.0%
Sm
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.5059
eV/atom
Corrected total energy
-51.5729
eV
Raw total energy
-51.5729
eV

Electronic Structure

Indirect band gap
0.4157
eV
Direct band gap
0.4157
eV
DOS at Fermi level
-0.0382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_246_spg59

Decomposition

Sm2Te3 Ac2Te3

Computed at

2025-03-13 02:15:38

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: agm017708196).

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 agm017708196
data_agm017708196
_cell_length_a     8.95426
_cell_length_b     4.56406
_cell_length_c     9.25146
_cell_angle_alpha  90.00000
_cell_angle_beta   95.14523
_cell_angle_gamma  90.00000
_cell_volume       376.56333
_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 0.12180 0.25000 0.77188 1.00000
  Ac2 Ac 0.87820 0.75000 0.22812 1.00000
  Sm1 Sm 0.64504 0.25000 0.67015 1.00000
  Sm2 Sm 0.35496 0.75000 0.32985 1.00000
  Te1 Te 0.87355 0.75000 0.60736 1.00000
  Te2 Te 0.12645 0.25000 0.39264 1.00000
  Te3 Te 0.19034 0.75000 0.03018 1.00000
  Te4 Te 0.60029 0.25000 0.32023 1.00000
  Te5 Te 0.80966 0.25000 0.96982 1.00000
  Te6 Te 0.39971 0.75000 0.67977 1.00000
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