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Tb4Ho4Tm

Alexandria ALEX

Alex-ID: agm003596239 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Ho4Tm
Alex-ID
agm003596239
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.62
ų
Cell a
4.9833
Å
Cell b
7.8943
Å
Cell c
7.8943
Å
α angle
84.28
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho4Tm
Tb
4.00 · 44.4%
Ho
4.00 · 44.4%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-41.1269
eV
Raw total energy
-41.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0002
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2022-04-06 01:22:25.250770

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: agm003596239).

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 agm003596239
data_agm003596239
_cell_length_a     4.98328
_cell_length_b     7.89431
_cell_length_c     7.89431
_cell_angle_alpha  84.28277
_cell_angle_beta   71.60146
_cell_angle_gamma  71.60146
_cell_volume       279.62078
_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 0.66746 0.33248 0.33259 1.00000
  Tb2 Tb 0.33254 0.66752 0.66741 1.00000
  Tb3 Tb 0.00006 0.66741 0.33248 1.00000
  Tb4 Tb 0.99994 0.33259 0.66752 1.00000
  Ho1 Ho 0.66618 0.66749 0.00016 1.00000
  Ho2 Ho 0.33382 0.33251 0.99984 1.00000
  Ho3 Ho 0.66633 0.99984 0.66749 1.00000
  Ho4 Ho 0.33367 0.00016 0.33251 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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