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Tb5Dy2HoTh

Alexandria ALEX

Alex-ID: agm005167494 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5Dy2HoTh
Alex-ID
agm005167494
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
595.83
ų
Cell a
5.7063
Å
Cell b
11.1446
Å
Cell c
9.6922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy2HoTh
Tb
10.00 · 55.6%
Dy
4.00 · 22.2%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
0.1612
eV/atom
Corrected total energy
-85.8378
eV
Raw total energy
-85.8378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.3953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb3Dy3Th2 Tb3Ho3Th2 Tb5Dy TbDy5

Computed at

2023-01-19 13:51:10.837170

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: agm005167494).

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 agm005167494
data_agm005167494
_cell_length_a     5.70630
_cell_length_b     11.14456
_cell_length_c     9.69224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83361
_cell_volume       595.82862
_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 0.39846 0.79692 0.04247 1.00000
  Tb2 Tb 0.72822 0.45644 0.82314 1.00000
  Tb3 Tb 0.46886 0.93772 0.74335 1.00000
  Tb4 Tb 0.30398 0.60796 0.71657 1.00000
  Tb5 Tb 0.98544 0.97088 0.51690 1.00000
  Tb6 Tb 0.60154 0.20308 0.54247 1.00000
  Tb7 Tb 0.27178 0.54356 0.32314 1.00000
  Tb8 Tb 0.53114 0.06228 0.24335 1.00000
  Tb9 Tb 0.69602 0.39204 0.21657 1.00000
  Tb10 Tb 0.01456 0.02912 0.01690 1.00000
  Dy1 Dy 0.88416 0.76832 0.82966 1.00000
  Dy2 Dy 0.12877 0.25754 0.71157 1.00000
  Dy3 Dy 0.11584 0.23168 0.32966 1.00000
  Dy4 Dy 0.87123 0.74246 0.21157 1.00000
  Ho1 Ho 0.81088 0.62176 0.51700 1.00000
  Ho2 Ho 0.18912 0.37824 0.01700 1.00000
  Th1 Th 0.59508 0.19017 0.92329 1.00000
  Th2 Th 0.40492 0.80983 0.42329 1.00000
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