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Tb12YEr7

Alexandria ALEX

Alex-ID: agm005776124 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Tb12YEr7
Alex-ID
agm005776124
Elements
3
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
718.80
ų
Cell a
9.7741
Å
Cell b
9.7741
Å
Cell c
9.7741
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12YEr7
Tb
12.00 · 60.0%
Y
1.00 · 5.0%
Er
7.00 · 35.0%

Energy & Stability

Energy above hull
0.7199
eV/atom
Formation energy
0.7154
eV/atom
Corrected total energy
-79.6836
eV
Raw total energy
-79.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_42_spg229

Decomposition

Tb5Er4 Tb3(YEr2)2 Tb5Y

Computed at

2023-07-16 15:25:56.122782

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: agm005776124).

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 agm005776124
data_agm005776124
_cell_length_a     9.77408
_cell_length_b     9.77408
_cell_length_c     9.77408
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       718.79683
_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 0.49615 0.74807 0.74808 1.00000
  Tb2 Tb 0.99999 0.74807 0.25192 1.00000
  Tb3 Tb 0.50385 0.25193 0.25192 1.00000
  Tb4 Tb 0.00001 0.25193 0.74808 1.00000
  Tb5 Tb 0.74808 0.00001 0.25193 1.00000
  Tb6 Tb 0.74808 0.49615 0.74807 1.00000
  Tb7 Tb 0.25192 0.99999 0.74807 1.00000
  Tb8 Tb 0.25192 0.50385 0.25193 1.00000
  Tb9 Tb 0.74807 0.74808 0.49615 1.00000
  Tb10 Tb 0.25193 0.25192 0.50385 1.00000
  Tb11 Tb 0.74807 0.25192 0.99999 1.00000
  Tb12 Tb 0.25193 0.74808 0.00001 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.00000 0.50000 0.00000 1.00000
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