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Cs4TeSe15

Alexandria ALEX

Alex-ID: agm005281236 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
Cs4TeSe15
Alex-ID
agm005281236
Elements
3
Sites
80
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
3,013.33
ų
Cell a
10.4909
Å
Cell b
14.4726
Å
Cell c
19.8466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TeSe15
Cs
16.00 · 20.0%
Te
4.00 · 5.0%
Se
60.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4570
eV/atom
Corrected total energy
-272.2687
eV
Raw total energy
-272.2687
eV

Electronic Structure

Indirect band gap
1.0186
eV
Direct band gap
1.0330
eV
DOS at Fermi level
-0.3271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_3_spg57

Decomposition

Cs4TeSe15

Computed at

2023-05-04 23:10:12.608638

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: agm005281236).

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 agm005281236
data_agm005281236
_cell_length_a     10.49092
_cell_length_b     14.47262
_cell_length_c     19.84660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3013.33055
_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 0.97869 0.38228 0.25000 1.00000
  Cs2 Cs 0.02131 0.61772 0.75000 1.00000
  Cs3 Cs 0.97869 0.11772 0.75000 1.00000
  Cs4 Cs 0.02131 0.88228 0.25000 1.00000
  Cs5 Cs 0.65182 0.61640 0.25000 1.00000
  Cs6 Cs 0.34818 0.38360 0.75000 1.00000
  Cs7 Cs 0.65182 0.88360 0.75000 1.00000
  Cs8 Cs 0.34818 0.11640 0.25000 1.00000
  Cs9 Cs 0.89463 0.25000 0.50000 1.00000
  Cs10 Cs 0.10537 0.75000 0.00000 1.00000
  Cs11 Cs 0.10537 0.75000 0.50000 1.00000
  Cs12 Cs 0.89463 0.25000 0.00000 1.00000
  Cs13 Cs 0.40967 0.25000 0.50000 1.00000
  Cs14 Cs 0.59033 0.75000 0.00000 1.00000
  Cs15 Cs 0.59033 0.75000 0.50000 1.00000
  Cs16 Cs 0.40967 0.25000 0.00000 1.00000
  Te1 Te 0.48324 0.37112 0.25000 1.00000
  Te2 Te 0.51676 0.62888 0.75000 1.00000
  Te3 Te 0.48324 0.12888 0.75000 1.00000
  Te4 Te 0.51676 0.87112 0.25000 1.00000
  Se1 Se 0.30985 0.41453 0.34932 1.00000
  Se2 Se 0.69015 0.58547 0.84932 1.00000
  Se3 Se 0.30985 0.08547 0.65068 1.00000
  Se4 Se 0.69015 0.91453 0.15068 1.00000
  Se5 Se 0.69015 0.58547 0.65068 1.00000
  Se6 Se 0.30985 0.41453 0.15068 1.00000
  Se7 Se 0.69015 0.91453 0.34932 1.00000
  Se8 Se 0.30985 0.08547 0.84932 1.00000
  Se9 Se 0.31961 0.58093 0.34637 1.00000
  Se10 Se 0.68039 0.41907 0.84637 1.00000
  Se11 Se 0.31961 0.91907 0.65363 1.00000
  Se12 Se 0.68039 0.08093 0.15363 1.00000
  Se13 Se 0.68039 0.41907 0.65363 1.00000
  Se14 Se 0.31961 0.58093 0.15363 1.00000
  Se15 Se 0.68039 0.08093 0.34637 1.00000
  Se16 Se 0.31961 0.91907 0.84637 1.00000
  Se17 Se 0.19507 0.62130 0.25000 1.00000
  Se18 Se 0.80493 0.37870 0.75000 1.00000
  Se19 Se 0.19507 0.87870 0.75000 1.00000
  Se20 Se 0.80493 0.12130 0.25000 1.00000
  Se21 Se 0.66694 0.32316 0.35634 1.00000
  Se22 Se 0.33306 0.67684 0.85634 1.00000
  Se23 Se 0.66694 0.17684 0.64366 1.00000
  Se24 Se 0.33306 0.82316 0.14366 1.00000
  Se25 Se 0.33306 0.67684 0.64366 1.00000
  Se26 Se 0.66694 0.32316 0.14366 1.00000
  Se27 Se 0.33306 0.82316 0.35634 1.00000
  Se28 Se 0.66694 0.17684 0.85634 1.00000
  Se29 Se 0.61503 0.45182 0.42595 1.00000
  Se30 Se 0.38497 0.54818 0.92595 1.00000
  Se31 Se 0.61503 0.04818 0.57405 1.00000
  Se32 Se 0.38497 0.95182 0.07405 1.00000
  Se33 Se 0.38497 0.54818 0.57405 1.00000
  Se34 Se 0.61503 0.45182 0.07405 1.00000
  Se35 Se 0.38497 0.95182 0.42595 1.00000
  Se36 Se 0.61503 0.04818 0.92595 1.00000
  Se37 Se 0.81196 0.50980 0.47038 1.00000
  Se38 Se 0.18804 0.49020 0.97038 1.00000
  Se39 Se 0.81196 0.99020 0.52962 1.00000
  Se40 Se 0.18804 0.00980 0.02962 1.00000
  Se41 Se 0.18804 0.49020 0.52962 1.00000
  Se42 Se 0.81196 0.50980 0.02962 1.00000
  Se43 Se 0.18804 0.00980 0.47038 1.00000
  Se44 Se 0.81196 0.99020 0.97038 1.00000
  Se45 Se 0.92140 0.58849 0.38196 1.00000
  Se46 Se 0.07860 0.41151 0.88196 1.00000
  Se47 Se 0.92140 0.91151 0.61804 1.00000
  Se48 Se 0.07860 0.08849 0.11804 1.00000
  Se49 Se 0.07860 0.41151 0.61804 1.00000
  Se50 Se 0.92140 0.58849 0.11804 1.00000
  Se51 Se 0.07860 0.08849 0.38196 1.00000
  Se52 Se 0.92140 0.91151 0.88196 1.00000
  Se53 Se 0.84871 0.74455 0.37491 1.00000
  Se54 Se 0.15129 0.25545 0.87491 1.00000
  Se55 Se 0.84871 0.75545 0.62509 1.00000
  Se56 Se 0.15129 0.24455 0.12509 1.00000
  Se57 Se 0.15129 0.25545 0.62509 1.00000
  Se58 Se 0.84871 0.74455 0.12509 1.00000
  Se59 Se 0.15129 0.24455 0.37491 1.00000
  Se60 Se 0.84871 0.75545 0.87491 1.00000
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