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Tb2Ce2Th2Zn

Alexandria ALEX

Alex-ID: agm017390953 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Ce2Th2Zn
Alex-ID
agm017390953
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.73
ų
Cell a
15.9447
Å
Cell b
15.9447
Å
Cell c
15.9447
Å
α angle
167.34
°
β angle
167.34
°
γ angle
17.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce2Th2Zn
Tb
2.00 · 28.6%
Ce
2.00 · 28.6%
Th
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-37.8527
eV
Raw total energy
-37.8527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
9.4695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb2Zn Ce3Th CeTh3

Computed at

2025-05-19 00:44:12

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: agm017390953).

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 agm017390953
data_agm017390953
_cell_length_a     15.94470
_cell_length_b     15.94470
_cell_length_c     15.94470
_cell_angle_alpha  167.33894
_cell_angle_beta   167.33894
_cell_angle_gamma  17.94226
_cell_volume       194.72901
_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 0.55869 0.55869 0.00000 1.00000
  Tb2 Tb 0.44131 0.44131 0.00000 1.00000
  Ce1 Ce 0.71390 0.71390 0.00000 1.00000
  Ce2 Ce 0.28610 0.28610 0.00000 1.00000
  Th1 Th 0.86196 0.86196 0.00000 1.00000
  Th2 Th 0.13804 0.13804 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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