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Tb4ZnCl12

Alexandria ALEX

Alex-ID: agm099589302 · Space group: P1 (#1)

Basic Information

Formula
Tb4ZnCl12
Alex-ID
agm099589302
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
565.68
ų
Cell a
7.3771
Å
Cell b
8.6359
Å
Cell c
10.0665
Å
α angle
84.47
°
β angle
88.10
°
γ angle
117.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ZnCl12
Tb
4.00 · 23.5%
Zn
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-2.4321
eV/atom
Corrected total energy
-76.1992
eV
Raw total energy
-76.1992
eV

Electronic Structure

Indirect band gap
2.5850
eV
Direct band gap
2.5850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1580_spg1

Decomposition

Zn TbCl3

Computed at

2025-04-22 00:49:27

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: agm099589302).

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 agm099589302
data_agm099589302
_cell_length_a     7.37709
_cell_length_b     8.63586
_cell_length_c     10.06646
_cell_angle_alpha  84.47344
_cell_angle_beta   88.10125
_cell_angle_gamma  117.17980
_cell_volume       565.68391
_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
  Tb1 Tb 0.74713 0.94594 0.16165 1.00000
  Tb2 Tb 0.85088 0.56083 0.01975 1.00000
  Tb3 Tb 0.61220 0.03109 0.51042 1.00000
  Tb4 Tb 0.82173 0.54928 0.53381 1.00000
  Zn1 Zn 0.24533 0.69850 0.85849 1.00000
  Cl1 Cl 0.53325 0.61716 0.10070 1.00000
  Cl2 Cl 0.83261 0.24351 0.00492 1.00000
  Cl3 Cl 0.61309 0.72219 0.43337 1.00000
  Cl4 Cl 0.47236 0.26514 0.50812 1.00000
  Cl5 Cl 0.59759 0.89710 0.75714 1.00000
  Cl6 Cl 0.67944 0.52226 0.78779 1.00000
  Cl7 Cl 0.44911 0.99196 0.26514 1.00000
  Cl8 Cl 0.93726 0.54977 0.27497 1.00000
  Cl9 Cl 0.17966 0.80820 0.57209 1.00000
  Cl10 Cl 0.93018 0.30724 0.60327 1.00000
  Cl11 Cl 0.03606 0.91471 0.01786 1.00000
  Cl12 Cl 0.96210 0.12511 0.34051 1.00000
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