Navigation

HEAS Data Platform · Materials Science Database

Cs(Tm3Te4)4

Alexandria ALEX

Alex-ID: agm017221883 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs(Tm3Te4)4
Alex-ID
agm017221883
Elements
3
Sites
29
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,032.80
ų
Cell a
8.7794
Å
Cell b
11.6561
Å
Cell c
12.4524
Å
α angle
117.89
°
β angle
110.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Tm3Te4)4
Cs
1.00 · 3.4%
Tm
12.00 · 41.4%
Te
16.00 · 55.2%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.3218
eV/atom
Corrected total energy
-143.1140
eV
Raw total energy
-143.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.2546
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

CsTm3Te5 Tm3Te4 Tm5Te6

Computed at

2025-02-06 18:05:31

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: agm017221883).

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 agm017221883
data_agm017221883
_cell_length_a     8.77940
_cell_length_b     11.65613
_cell_length_c     12.45241
_cell_angle_alpha  117.89299
_cell_angle_beta   110.64311
_cell_angle_gamma  89.99569
_cell_volume       1032.79846
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.63391 0.86144 0.51495 1.00000
  Tm2 Tm 0.13034 0.86174 0.51273 1.00000
  Tm3 Tm 0.44432 0.65139 0.13873 1.00000
  Tm4 Tm 0.94464 0.65312 0.13827 1.00000
  Tm5 Tm 0.54856 0.48706 0.34888 1.00000
  Tm6 Tm 0.04956 0.48541 0.34662 1.00000
  Tm7 Tm 0.86966 0.13826 0.48727 1.00000
  Tm8 Tm 0.36609 0.13856 0.48505 1.00000
  Tm9 Tm 0.05536 0.34688 0.86173 1.00000
  Tm10 Tm 0.55568 0.34861 0.86127 1.00000
  Tm11 Tm 0.95044 0.51459 0.65338 1.00000
  Tm12 Tm 0.45144 0.51294 0.65112 1.00000
  Te1 Te 0.02932 0.95546 0.30998 1.00000
  Te2 Te 0.53084 0.95486 0.31150 1.00000
  Te3 Te 0.89632 0.35626 0.04465 1.00000
  Te4 Te 0.39795 0.35512 0.04504 1.00000
  Te5 Te 0.19655 0.68850 0.64333 1.00000
  Te6 Te 0.69742 0.68987 0.64543 1.00000
  Te7 Te 0.46916 0.04514 0.68850 1.00000
  Te8 Te 0.97068 0.04454 0.69002 1.00000
  Te9 Te 0.60205 0.64488 0.95496 1.00000
  Te10 Te 0.10368 0.64374 0.95535 1.00000
  Te11 Te 0.30258 0.31013 0.35457 1.00000
  Te12 Te 0.80345 0.31150 0.35667 1.00000
  Te13 Te 0.29192 0.66730 0.33368 1.00000
  Te14 Te 0.79169 0.66615 0.33311 1.00000
  Te15 Te 0.20831 0.33385 0.66689 1.00000
  Te16 Te 0.70808 0.33270 0.66632 1.00000
Get direct link