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Tb5Ce2Er5

Alexandria ALEX

Alex-ID: agm005667635 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Ce2Er5
Alex-ID
agm005667635
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.42
ų
Cell a
5.5007
Å
Cell b
11.7771
Å
Cell c
6.5615
Å
α angle
93.28
°
β angle
65.22
°
γ angle
76.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ce2Er5
Tb
5.00 · 41.7%
Ce
2.00 · 16.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-56.9764
eV
Raw total energy
-56.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
24.5620
Total magnetisation
-1.5371
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

Tb5Er4 Ce TbEr2

Computed at

2023-06-19 04:44:48.491028

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: agm005667635).

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 agm005667635
data_agm005667635
_cell_length_a     5.50071
_cell_length_b     11.77714
_cell_length_c     6.56152
_cell_angle_alpha  93.27626
_cell_angle_beta   65.21817
_cell_angle_gamma  76.49482
_cell_volume       369.42401
_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 0.35447 0.69390 0.59715 1.00000
  Tb2 Tb 0.66249 0.78754 0.88747 1.00000
  Tb3 Tb 0.33751 0.21246 0.11253 1.00000
  Tb4 Tb 0.64553 0.30610 0.40285 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.30050 0.47594 0.92306 1.00000
  Ce2 Ce 0.69950 0.52406 0.07694 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.01113 0.24262 0.73513 1.00000
  Er3 Er 0.33025 0.96059 0.37892 1.00000
  Er4 Er 0.66975 0.03941 0.62108 1.00000
  Er5 Er 0.98887 0.75738 0.26487 1.00000
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