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Tb3Ho4Er

Alexandria ALEX

Alex-ID: agm005915656 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Ho4Er
Alex-ID
agm005915656
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
255.99
ų
Cell a
5.5927
Å
Cell b
3.5319
Å
Cell c
13.2582
Å
α angle
89.99
°
β angle
102.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho4Er
Tb
3.00 · 37.5%
Ho
4.00 · 50.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
0.1938
eV/atom
Corrected total energy
-35.2236
eV
Raw total energy
-35.2236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
11.1724
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_438_spg65

Decomposition

Tb2Ho7 Tb2Ho5Er2 Tb2Ho

Computed at

2023-10-06 21:48:31.477159

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: agm005915656).

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 agm005915656
data_agm005915656
_cell_length_a     5.59265
_cell_length_b     3.53185
_cell_length_c     13.25819
_cell_angle_alpha  89.99439
_cell_angle_beta   102.17579
_cell_angle_gamma  90.00001
_cell_volume       255.99033
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.84565 0.99963 0.69129 1.00000
  Tb3 Tb 0.15435 0.00037 0.30871 1.00000
  Ho1 Ho 0.60315 0.50025 0.20629 1.00000
  Ho2 Ho 0.39685 0.49975 0.79371 1.00000
  Ho3 Ho 0.27691 0.49895 0.55382 1.00000
  Ho4 Ho 0.72309 0.50105 0.44618 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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