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AcSm2Te3

Alexandria ALEX

Alex-ID: agm005651746 · Space group: Immm (#71)

Basic Information

Formula
AcSm2Te3
Alex-ID
agm005651746
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.29
ų
Cell a
4.5426
Å
Cell b
6.4446
Å
Cell c
7.8659
Å
α angle
114.19
°
β angle
106.81
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm2Te3
Ac
1.00 · 16.7%
Sm
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-1.3990
eV/atom
Corrected total energy
-31.3745
eV
Raw total energy
-31.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

SmTe AcTe

Computed at

2023-08-25 06:19:20.764362

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: agm005651746).

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 agm005651746
data_agm005651746
_cell_length_a     4.54261
_cell_length_b     6.44462
_cell_length_c     7.86589
_cell_angle_alpha  114.19273
_cell_angle_beta   106.80723
_cell_angle_gamma  89.87369
_cell_volume       199.28806
_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 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.65735 0.15687 0.31537 1.00000
  Sm2 Sm 0.34265 0.84313 0.68463 1.00000
  Te1 Te 0.32095 0.32188 0.64246 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.67905 0.67812 0.35754 1.00000
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