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Tb7CeAl4

Alexandria ALEX

Alex-ID: agm003669476 · Space group: C2/m (#12)

Basic Information

Formula
Tb7CeAl4
Alex-ID
agm003669476
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.00
ų
Cell a
5.4590
Å
Cell b
9.0971
Å
Cell c
7.4988
Å
α angle
76.93
°
β angle
68.65
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7CeAl4
Tb
7.00 · 58.3%
Ce
1.00 · 8.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2271
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-54.0104
eV
Raw total energy
-54.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
14.5331
Total magnetisation
0.9732
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tb2Al Ce TbAl

Computed at

2022-04-08 14:52:53.968270

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: agm003669476).

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 agm003669476
data_agm003669476
_cell_length_a     5.45900
_cell_length_b     9.09711
_cell_length_c     7.49885
_cell_angle_alpha  76.93062
_cell_angle_beta   68.65461
_cell_angle_gamma  72.53998
_cell_volume       327.99735
_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 0.79031 0.87909 0.54029 1.00000
  Tb2 Tb 0.20969 0.12091 0.45971 1.00000
  Tb3 Tb 0.06676 0.60730 0.25917 1.00000
  Tb4 Tb 0.93324 0.39270 0.74083 1.00000
  Tb5 Tb 0.29170 0.65247 0.76413 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.70830 0.34753 0.23587 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.55426 0.23891 0.65258 1.00000
  Al2 Al 0.44574 0.76109 0.34742 1.00000
  Al3 Al 0.67468 0.66781 0.98283 1.00000
  Al4 Al 0.32532 0.33219 0.01717 1.00000
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