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Ac2SmYTe6

Alexandria ALEX

Alex-ID: agm062707366 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2SmYTe6
Alex-ID
agm062707366
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
740.26
ų
Cell a
7.6155
Å
Cell b
8.5467
Å
Cell c
13.6475
Å
α angle
90.00
°
β angle
123.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SmYTe6
Ac
4.00 · 20.0%
Sm
2.00 · 10.0%
Y
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.5082
eV/atom
Corrected total energy
-106.6720
eV
Raw total energy
-106.6720
eV

Electronic Structure

Indirect band gap
1.2920
eV
Direct band gap
1.2920
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

Sm2Te3 Ac2Te3 Y2Te3

Computed at

2025-04-01 23:45:18

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: agm062707366).

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 agm062707366
data_agm062707366
_cell_length_a     7.61547
_cell_length_b     8.54674
_cell_length_c     13.64747
_cell_angle_alpha  90.00000
_cell_angle_beta   123.55406
_cell_angle_gamma  90.00000
_cell_volume       740.26022
_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 0.70062 0.61250 0.24866 1.00000
  Ac2 Ac 0.70062 0.88750 0.74866 1.00000
  Ac3 Ac 0.29938 0.38750 0.75134 1.00000
  Ac4 Ac 0.29938 0.11250 0.25134 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.59608 0.81736 0.43261 1.00000
  Te2 Te 0.59608 0.68264 0.93261 1.00000
  Te3 Te 0.40392 0.18264 0.56739 1.00000
  Te4 Te 0.40392 0.31736 0.06739 1.00000
  Te5 Te 0.23511 0.82107 0.06759 1.00000
  Te6 Te 0.23511 0.67893 0.56759 1.00000
  Te7 Te 0.76489 0.17893 0.93241 1.00000
  Te8 Te 0.76489 0.32107 0.43241 1.00000
  Te9 Te 0.89259 0.95909 0.24714 1.00000
  Te10 Te 0.89259 0.54091 0.74714 1.00000
  Te11 Te 0.10741 0.04091 0.75286 1.00000
  Te12 Te 0.10741 0.45909 0.25286 1.00000
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