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Tb4CeTm5

Alexandria ALEX

Alex-ID: agm003661165 · Space group: I4mm (#107)

Basic Information

Formula
Tb4CeTm5
Alex-ID
agm003661165
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
317.37
ų
Cell a
5.8005
Å
Cell b
7.9452
Å
Cell c
7.9452
Å
α angle
82.34
°
β angle
68.59
°
γ angle
68.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeTm5
Tb
4.00 · 40.0%
Ce
1.00 · 10.0%
Tm
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2743
eV/atom
Formation energy
0.2695
eV/atom
Corrected total energy
-44.1252
eV
Raw total energy
-44.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1006
Total magnetisation
0.4815
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb5Tm4 Ce TbTm5

Computed at

2022-04-06 08:52:55.000330

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: agm003661165).

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 agm003661165
data_agm003661165
_cell_length_a     5.80054
_cell_length_b     7.94520
_cell_length_c     7.94520
_cell_angle_alpha  82.34256
_cell_angle_beta   68.59030
_cell_angle_gamma  68.59030
_cell_volume       317.37396
_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 0.45624 0.32478 0.67523 1.00000
  Tb2 Tb 0.78101 0.67523 0.67522 1.00000
  Tb3 Tb 0.13147 0.32477 0.32478 1.00000
  Tb4 Tb 0.45625 0.67522 0.32477 1.00000
  Ce1 Ce 0.20122 0.00000 0.00000 1.00000
  Tm1 Tm 0.76619 0.37378 1.00000 1.00000
  Tm2 Tm 0.13996 1.00000 0.62622 1.00000
  Tm3 Tm 0.76618 0.00000 0.37378 1.00000
  Tm4 Tm 0.13996 0.62622 0.00000 1.00000
  Tm5 Tm 0.67182 0.00000 0.00000 1.00000
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