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Tb5Y2HoTh

Alexandria ALEX

Alex-ID: agm005154598 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5Y2HoTh
Alex-ID
agm005154598
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
598.88
ų
Cell a
5.7185
Å
Cell b
11.1170
Å
Cell c
9.7484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y2HoTh
Tb
10.00 · 55.6%
Y
4.00 · 22.2%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
0.1597
eV/atom
Corrected total energy
-93.3029
eV
Raw total energy
-93.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4767
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb5Y Tb3Ho3Th2 Y2Th Y5Ho

Computed at

2023-01-19 16:16:01.520581

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: agm005154598).

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 agm005154598
data_agm005154598
_cell_length_a     5.71845
_cell_length_b     11.11699
_cell_length_c     9.74842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.90364
_cell_volume       598.87853
_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 0.39948 0.79895 0.04135 1.00000
  Tb2 Tb 0.72746 0.45492 0.82262 1.00000
  Tb3 Tb 0.46906 0.93811 0.74280 1.00000
  Tb4 Tb 0.30332 0.60663 0.71500 1.00000
  Tb5 Tb 0.98461 0.96922 0.51755 1.00000
  Tb6 Tb 0.60052 0.20105 0.54135 1.00000
  Tb7 Tb 0.27254 0.54508 0.32262 1.00000
  Tb8 Tb 0.53094 0.06189 0.24280 1.00000
  Tb9 Tb 0.69668 0.39337 0.21500 1.00000
  Tb10 Tb 0.01539 0.03078 0.01755 1.00000
  Y1 Y 0.88410 0.76820 0.82982 1.00000
  Y2 Y 0.12738 0.25475 0.71314 1.00000
  Y3 Y 0.11590 0.23180 0.32982 1.00000
  Y4 Y 0.87262 0.74525 0.21314 1.00000
  Ho1 Ho 0.80988 0.61977 0.51693 1.00000
  Ho2 Ho 0.19012 0.38023 0.01693 1.00000
  Th1 Th 0.59452 0.18903 0.92476 1.00000
  Th2 Th 0.40548 0.81097 0.42476 1.00000
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