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Tb12Ho5Er2

Alexandria ALEX

Alex-ID: agm005667208 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Ho5Er2
Alex-ID
agm005667208
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
602.77
ų
Cell a
6.4608
Å
Cell b
10.2065
Å
Cell c
11.8244
Å
α angle
105.63
°
β angle
98.59
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Ho5Er2
Tb
12.00 · 63.2%
Ho
5.00 · 26.3%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
0.0892
eV/atom
Corrected total energy
-85.9117
eV
Raw total energy
-85.9117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Tb2HoEr6 Tb5Er4 Tb2Ho

Computed at

2023-06-26 12:53:54.966043

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: agm005667208).

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 agm005667208
data_agm005667208
_cell_length_a     6.46077
_cell_length_b     10.20649
_cell_length_c     11.82445
_cell_angle_alpha  105.63425
_cell_angle_beta   98.59209
_cell_angle_gamma  121.04241
_cell_volume       602.76854
_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 0.05636 0.11174 0.26827 1.00000
  Tb2 Tb 0.15993 0.67192 0.78191 1.00000
  Tb3 Tb 0.66046 0.62946 0.86986 1.00000
  Tb4 Tb 0.90268 0.71012 0.19878 1.00000
  Tb5 Tb 0.39375 0.68782 0.35970 1.00000
  Tb6 Tb 0.46451 0.93860 0.63687 1.00000
  Tb7 Tb 0.53549 0.06141 0.36313 1.00000
  Tb8 Tb 0.09733 0.28988 0.80122 1.00000
  Tb9 Tb 0.60626 0.31219 0.64030 1.00000
  Tb10 Tb 0.84008 0.32808 0.21809 1.00000
  Tb11 Tb 0.33955 0.37054 0.13015 1.00000
  Tb12 Tb 0.94362 0.88825 0.73172 1.00000
  Ho1 Ho 0.21705 0.44121 0.53992 1.00000
  Ho2 Ho 0.36655 0.70357 0.07614 1.00000
  Ho3 Ho 0.00000 0.00001 0.50000 1.00000
  Ho4 Ho 0.63343 0.29641 0.92386 1.00000
  Ho5 Ho 0.78295 0.55879 0.46008 1.00000
  Er1 Er 0.75203 0.01610 0.96105 1.00000
  Er2 Er 0.24798 0.98391 0.03895 1.00000
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