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Sr3Ac(YTe3)2

Alexandria ALEX

Alex-ID: agm004629136 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ac(YTe3)2
Alex-ID
agm004629136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.07
ų
Cell a
7.9188
Å
Cell b
7.9188
Å
Cell c
8.0706
Å
α angle
99.47
°
β angle
99.47
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ac(YTe3)2
Sr
3.00 · 25.0%
Ac
1.00 · 8.3%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.5241
eV/atom
Corrected total energy
-59.2421
eV
Raw total energy
-59.2421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

AcTe SrTe YTe

Computed at

2022-06-29 21:02:51.203929

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: agm004629136).

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 agm004629136
data_agm004629136
_cell_length_a     7.91883
_cell_length_b     7.91883
_cell_length_c     8.07062
_cell_angle_alpha  99.47130
_cell_angle_beta   99.47130
_cell_angle_gamma  119.95882
_cell_volume       414.07486
_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
  Sr1 Sr 0.16074 0.83926 0.50000 1.00000
  Sr2 Sr 0.83926 0.16074 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33180 0.66820 0.00000 1.00000
  Y2 Y 0.66820 0.33180 0.00000 1.00000
  Te1 Te 0.91972 0.57108 0.75994 1.00000
  Te2 Te 0.72921 0.72921 0.23491 1.00000
  Te3 Te 0.08028 0.42892 0.24006 1.00000
  Te4 Te 0.57108 0.91972 0.75994 1.00000
  Te5 Te 0.27079 0.27079 0.76509 1.00000
  Te6 Te 0.42892 0.08028 0.24006 1.00000
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