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Tb5CeSmHo2

Alexandria ALEX

Alex-ID: agm005166558 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5CeSmHo2
Alex-ID
agm005166558
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
588.52
ų
Cell a
5.7081
Å
Cell b
11.1252
Å
Cell c
9.5883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeSmHo2
Tb
10.00 · 55.6%
Ce
2.00 · 11.1%
Sm
2.00 · 11.1%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-82.8223
eV
Raw total energy
-82.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
32.0650
Total magnetisation
1.4646
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb2Ho TbSm4Ho Tb2Sm Ce

Computed at

2023-01-21 11:14:37.998008

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: agm005166558).

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 agm005166558
data_agm005166558
_cell_length_a     5.70812
_cell_length_b     11.12524
_cell_length_c     9.58835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.86481
_cell_volume       588.52306
_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 0.39385 0.78769 0.04182 1.00000
  Tb2 Tb 0.73285 0.46570 0.83187 1.00000
  Tb3 Tb 0.47091 0.94182 0.74661 1.00000
  Tb4 Tb 0.30556 0.61112 0.71393 1.00000
  Tb5 Tb 0.98687 0.97375 0.51340 1.00000
  Tb6 Tb 0.60615 0.21231 0.54182 1.00000
  Tb7 Tb 0.26715 0.53430 0.33187 1.00000
  Tb8 Tb 0.52909 0.05818 0.24661 1.00000
  Tb9 Tb 0.69444 0.38888 0.21393 1.00000
  Tb10 Tb 0.01313 0.02625 0.01340 1.00000
  Ce1 Ce 0.80743 0.61485 0.52221 1.00000
  Ce2 Ce 0.19257 0.38515 0.02221 1.00000
  Sm1 Sm 0.59690 0.19380 0.92463 1.00000
  Sm2 Sm 0.40310 0.80620 0.42463 1.00000
  Ho1 Ho 0.88644 0.77288 0.82300 1.00000
  Ho2 Ho 0.13459 0.26919 0.70650 1.00000
  Ho3 Ho 0.11356 0.22712 0.32300 1.00000
  Ho4 Ho 0.86541 0.73081 0.20650 1.00000
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