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Tb9Ce4Ho11

Alexandria ALEX

Alex-ID: agm005753172 · Space group: Cmmm (#65)

Basic Information

Formula
Tb9Ce4Ho11
Alex-ID
agm005753172
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
757.77
ų
Cell a
3.6498
Å
Cell b
14.9870
Å
Cell c
14.9870
Å
α angle
112.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Ce4Ho11
Tb
9.00 · 37.5%
Ce
4.00 · 16.7%
Ho
11.00 · 45.8%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
0.1003
eV/atom
Corrected total energy
-113.3840
eV
Raw total energy
-113.3840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
46.4213
Total magnetisation
4.0866
μB

Additional Information

Prototype ID

A4B9C11_8_spg65

Decomposition

Tb2Ho7 Tb2Ho Ce

Computed at

2023-07-06 10:43:27.507307

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: agm005753172).

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 agm005753172
data_agm005753172
_cell_length_a     3.64981
_cell_length_b     14.98704
_cell_length_c     14.98704
_cell_angle_alpha  112.42978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       757.77021
_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 0.50000 0.63453 0.16097 1.00000
  Tb2 Tb 0.50000 0.36547 0.83903 1.00000
  Tb3 Tb 0.50000 0.16097 0.63453 1.00000
  Tb4 Tb 0.50000 0.83903 0.36547 1.00000
  Tb5 Tb 0.50000 0.78599 0.93180 1.00000
  Tb6 Tb 0.50000 0.21401 0.06820 1.00000
  Tb7 Tb 0.50000 0.93180 0.78599 1.00000
  Tb8 Tb 0.50000 0.06820 0.21401 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.55240 0.75048 1.00000
  Ce2 Ce 0.50000 0.44760 0.24952 1.00000
  Ce3 Ce 0.50000 0.75048 0.55240 1.00000
  Ce4 Ce 0.50000 0.24952 0.44760 1.00000
  Ho1 Ho 0.00000 0.59066 0.95152 1.00000
  Ho2 Ho 0.00000 0.40934 0.04848 1.00000
  Ho3 Ho 0.00000 0.95152 0.59066 1.00000
  Ho4 Ho 0.00000 0.04848 0.40934 1.00000
  Ho5 Ho 0.00000 0.63719 0.36281 1.00000
  Ho6 Ho 0.00000 0.36281 0.63719 1.00000
  Ho7 Ho 0.00000 0.84213 0.15787 1.00000
  Ho8 Ho 0.00000 0.15787 0.84213 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.00000 0.71284 0.71284 1.00000
  Ho11 Ho 0.00000 0.28716 0.28716 1.00000
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