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CsAcSiTe4

Alexandria ALEX

Alex-ID: agm005052004 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsAcSiTe4
Alex-ID
agm005052004
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
581.50
ų
Cell a
7.4746
Å
Cell b
7.7134
Å
Cell c
10.6757
Å
α angle
90.00
°
β angle
109.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAcSiTe4
Cs
2.00 · 14.3%
Ac
2.00 · 14.3%
Si
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9363
eV/atom
Corrected total energy
-59.0171
eV
Raw total energy
-59.0171
eV

Electronic Structure

Indirect band gap
1.1699
eV
Direct band gap
1.3168
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_561_spg11

Decomposition

CsAcSiTe4

Computed at

2022-07-16 13:17:18.773803

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: agm005052004).

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 agm005052004
data_agm005052004
_cell_length_a     7.47460
_cell_length_b     7.71339
_cell_length_c     10.67568
_cell_angle_alpha  90.00000
_cell_angle_beta   109.13351
_cell_angle_gamma  90.00000
_cell_volume       581.49889
_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
  Cs1 Cs 0.74985 0.75000 0.93645 1.00000
  Cs2 Cs 0.25015 0.25000 0.06355 1.00000
  Ac1 Ac 0.76413 0.75000 0.44921 1.00000
  Ac2 Ac 0.23587 0.25000 0.55079 1.00000
  Si1 Si 0.20154 0.75000 0.32233 1.00000
  Si2 Si 0.79846 0.25000 0.67767 1.00000
  Te1 Te 0.01990 0.50826 0.71720 1.00000
  Te2 Te 0.98010 0.00826 0.28280 1.00000
  Te3 Te 0.98010 0.49174 0.28280 1.00000
  Te4 Te 0.01990 0.99174 0.71720 1.00000
  Te5 Te 0.39276 0.75000 0.16777 1.00000
  Te6 Te 0.60724 0.25000 0.83223 1.00000
  Te7 Te 0.39646 0.75000 0.56640 1.00000
  Te8 Te 0.60354 0.25000 0.43360 1.00000
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