Cs3Tb10C4Cl21
Alexandria ALEXAlex-ID: agm005255196 · Space group: C2/c (#15)
Basic Information
Formula
Cs3Tb10C4Cl21
Alex-ID
agm005255196
Elements
4
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
2,279.33
ų
Cell a
13.4154
Å
Cell b
13.4154
Å
Cell c
15.4406
Å
α angle
82.32
°
β angle
82.32
°
γ angle
56.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tb10C4Cl21
Cs
6.00 · 7.9%
Tb
20.00 · 26.3%
C
8.00 · 10.5%
Cl
42.00 · 55.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2644
eV/atom
Corrected total energy
-396.3293
eV
Raw total energy
-396.3292
eV
Electronic Structure
Indirect band gap
0.6739
eV
Direct band gap
0.6784
eV
DOS at Fermi level
-1.3057
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C10D21_0_spg15
Decomposition
Cs3Tb10C4Cl21
Computed at
2023-04-28 11:01:20.132354
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: agm005255196).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005255196
data_agm005255196
_cell_length_a 13.41541
_cell_length_b 13.41541
_cell_length_c 15.44064
_cell_angle_alpha 82.32202
_cell_angle_beta 82.32202
_cell_angle_gamma 56.07699
_cell_volume 2279.33044
_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 0.96914 0.03086 0.25000 1.00000
Cs2 Cs 0.03086 0.96914 0.75000 1.00000
Cs3 Cs 0.34547 0.85425 0.44087 1.00000
Cs4 Cs 0.14575 0.65453 0.05913 1.00000
Cs5 Cs 0.65453 0.14575 0.55913 1.00000
Cs6 Cs 0.85425 0.34547 0.94087 1.00000
Tb1 Tb 0.75763 0.50506 0.37070 1.00000
Tb2 Tb 0.23344 0.96057 0.98324 1.00000
Tb3 Tb 0.64815 0.91549 0.19745 1.00000
Tb4 Tb 0.74993 0.49738 0.61570 1.00000
Tb5 Tb 0.62631 0.90145 0.95888 1.00000
Tb6 Tb 0.90145 0.62631 0.45888 1.00000
Tb7 Tb 0.50506 0.75763 0.87070 1.00000
Tb8 Tb 0.25007 0.50262 0.38430 1.00000
Tb9 Tb 0.08451 0.35185 0.30255 1.00000
Tb10 Tb 0.76656 0.03943 0.01676 1.00000
Tb11 Tb 0.49738 0.74993 0.11570 1.00000
Tb12 Tb 0.37369 0.09855 0.04112 1.00000
Tb13 Tb 0.50262 0.25007 0.88430 1.00000
Tb14 Tb 0.24237 0.49494 0.62930 1.00000
Tb15 Tb 0.35185 0.08451 0.80255 1.00000
Tb16 Tb 0.03943 0.76656 0.51676 1.00000
Tb17 Tb 0.96057 0.23344 0.48324 1.00000
Tb18 Tb 0.91549 0.64815 0.69745 1.00000
Tb19 Tb 0.09855 0.37369 0.54112 1.00000
Tb20 Tb 0.49494 0.24237 0.12930 1.00000
C1 C 0.54781 0.11996 0.00270 1.00000
C2 C 0.03263 0.59085 0.57565 1.00000
C3 C 0.40915 0.96737 0.92435 1.00000
C4 C 0.96737 0.40915 0.42435 1.00000
C5 C 0.59085 0.03263 0.07565 1.00000
C6 C 0.11996 0.54781 0.50270 1.00000
C7 C 0.45219 0.88004 0.99730 1.00000
C8 C 0.88004 0.45219 0.49730 1.00000
Cl1 Cl 0.71892 0.72444 0.09949 1.00000
Cl2 Cl 0.77916 0.29092 0.38696 1.00000
Cl3 Cl 0.26478 0.81352 0.13393 1.00000
Cl4 Cl 0.94084 0.42676 0.71833 1.00000
Cl5 Cl 0.81352 0.26478 0.63393 1.00000
Cl6 Cl 0.29092 0.77916 0.88696 1.00000
Cl7 Cl 0.86768 0.87854 0.16201 1.00000
Cl8 Cl 0.57324 0.05916 0.78167 1.00000
Cl9 Cl 0.70908 0.22084 0.11304 1.00000
Cl10 Cl 0.43594 0.89366 0.71259 1.00000
Cl11 Cl 0.26689 0.28950 0.14821 1.00000
Cl12 Cl 0.28108 0.27556 0.90051 1.00000
Cl13 Cl 0.57875 0.57614 0.50764 1.00000
Cl14 Cl 0.14060 0.14965 0.07663 1.00000
Cl15 Cl 0.61139 0.55800 0.77517 1.00000
Cl16 Cl 0.57614 0.57875 0.00764 1.00000
Cl17 Cl 0.18648 0.73522 0.36607 1.00000
Cl18 Cl 0.73311 0.71050 0.85179 1.00000
Cl19 Cl 0.22084 0.70908 0.61304 1.00000
Cl20 Cl 0.10634 0.56406 0.78741 1.00000
Cl21 Cl 0.13232 0.12146 0.83799 1.00000
Cl22 Cl 0.28950 0.26689 0.64821 1.00000
Cl23 Cl 0.42676 0.94084 0.21833 1.00000
Cl24 Cl 0.89366 0.43594 0.21259 1.00000
Cl25 Cl 0.44200 0.38861 0.72483 1.00000
Cl26 Cl 0.71050 0.73311 0.35179 1.00000
Cl27 Cl 0.87854 0.86768 0.66201 1.00000
Cl28 Cl 0.00000 0.00000 0.00000 1.00000
Cl29 Cl 0.85940 0.85035 0.92337 1.00000
Cl30 Cl 0.42125 0.42386 0.49236 1.00000
Cl31 Cl 0.42386 0.42125 0.99236 1.00000
Cl32 Cl 0.05916 0.57324 0.28167 1.00000
Cl33 Cl 0.55800 0.61139 0.27517 1.00000
Cl34 Cl 0.56406 0.10634 0.28741 1.00000
Cl35 Cl 0.85035 0.85940 0.42337 1.00000
Cl36 Cl 0.72444 0.71892 0.59949 1.00000
Cl37 Cl 0.12146 0.13232 0.33799 1.00000
Cl38 Cl 0.73522 0.18648 0.86607 1.00000
Cl39 Cl 0.27556 0.28108 0.40051 1.00000
Cl40 Cl 0.38861 0.44200 0.22483 1.00000
Cl41 Cl 0.14965 0.14060 0.57663 1.00000
Cl42 Cl 0.00000 0.00000 0.50000 1.00000
