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Tb2Ce5Zn2

Alexandria ALEX

Alex-ID: agm009864580 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce5Zn2
Alex-ID
agm009864580
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.04
ų
Cell a
7.1465
Å
Cell b
7.1465
Å
Cell c
10.2046
Å
α angle
78.41
°
β angle
78.41
°
γ angle
26.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce5Zn2
Tb
2.00 · 22.2%
Ce
5.00 · 55.6%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.0455
eV/atom
Corrected total energy
-41.8996
eV
Raw total energy
-41.8996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
20.4277
Total magnetisation
0.7436
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Ce TbZn

Computed at

2024-06-02 05:19:24.576848

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: agm009864580).

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 agm009864580
data_agm009864580
_cell_length_a     7.14651
_cell_length_b     7.14651
_cell_length_c     10.20461
_cell_angle_alpha  78.41425
_cell_angle_beta   78.41425
_cell_angle_gamma  26.81499
_cell_volume       230.04295
_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 0.00989 0.00989 0.16854 1.00000
  Tb2 Tb 0.99011 0.99011 0.83146 1.00000
  Ce1 Ce 0.69054 0.69054 0.91642 1.00000
  Ce2 Ce 0.30946 0.30946 0.08358 1.00000
  Ce3 Ce 0.31854 0.31854 0.38755 1.00000
  Ce4 Ce 0.68146 0.68146 0.61245 1.00000
  Ce5 Ce 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.34507 0.34507 0.70894 1.00000
  Zn2 Zn 0.65493 0.65493 0.29106 1.00000
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