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CsTb3F10

Alexandria ALEX

Alex-ID: agm022338024 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CsTb3F10
Alex-ID
agm022338024
Elements
3
Sites
28
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
517.45
ų
Cell a
7.1605
Å
Cell b
8.2960
Å
Cell c
8.7109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTb3F10
Cs
2.00 · 7.1%
Tb
6.00 · 21.4%
F
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-4.2973
eV/atom
Corrected total energy
-178.2426
eV
Raw total energy
-178.2426
eV

Electronic Structure

Indirect band gap
6.6194
eV
Direct band gap
6.6194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_2_spg51

Decomposition

CsTb2F7 TbF3

Computed at

2025-01-02 09:45:51

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: agm022338024).

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 agm022338024
data_agm022338024
_cell_length_a     7.16047
_cell_length_b     8.29596
_cell_length_c     8.71090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.45322
_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 0.50706 0.00000 0.25000 1.00000
  Cs2 Cs 0.49294 0.00000 0.75000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.22848 0.50000 1.00000
  Tb4 Tb 0.00000 0.77152 0.00000 1.00000
  Tb5 Tb 0.00000 0.77152 0.50000 1.00000
  Tb6 Tb 0.00000 0.22848 0.00000 1.00000
  F1 F 0.82283 0.00000 0.51654 1.00000
  F2 F 0.17717 0.00000 0.01654 1.00000
  F3 F 0.17717 0.00000 0.48346 1.00000
  F4 F 0.82283 0.00000 0.98346 1.00000
  F5 F 0.00000 0.50000 0.50000 1.00000
  F6 F 0.00000 0.50000 0.00000 1.00000
  F7 F 0.69878 0.69721 0.95726 1.00000
  F8 F 0.30122 0.30279 0.45726 1.00000
  F9 F 0.30122 0.69721 0.04274 1.00000
  F10 F 0.69878 0.30279 0.54274 1.00000
  F11 F 0.94313 0.78230 0.25000 1.00000
  F12 F 0.05687 0.21770 0.75000 1.00000
  F13 F 0.05687 0.78230 0.75000 1.00000
  F14 F 0.94313 0.21770 0.25000 1.00000
  F15 F 0.56457 0.50000 0.25000 1.00000
  F16 F 0.43543 0.50000 0.75000 1.00000
  F17 F 0.69878 0.69721 0.54274 1.00000
  F18 F 0.30122 0.30279 0.04274 1.00000
  F19 F 0.30122 0.69721 0.45726 1.00000
  F20 F 0.69878 0.30279 0.95726 1.00000
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