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Tb4Y6Tm19

Alexandria ALEX

Alex-ID: agm005720171 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Tb4Y6Tm19
Alex-ID
agm005720171
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
940.90
ų
Cell a
10.6919
Å
Cell b
10.6919
Å
Cell c
10.6919
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y6Tm19
Tb
4.00 · 13.8%
Y
6.00 · 20.7%
Tm
19.00 · 65.5%

Energy & Stability

Energy above hull
0.3995
eV/atom
Formation energy
0.3923
eV/atom
Corrected total energy
-130.8907
eV
Raw total energy
-130.8907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.3187
Total magnetisation
1.3372
μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2023-07-01 03:14:55.245800

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: agm005720171).

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 agm005720171
data_agm005720171
_cell_length_a     10.69186
_cell_length_b     10.69186
_cell_length_c     10.69195
_cell_angle_alpha  109.47137
_cell_angle_beta   109.47136
_cell_angle_gamma  109.47105
_cell_volume       940.89505
_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 0.00000 0.64196 1.00000
  Tb2 Tb 0.00000 0.64196 1.00000 1.00000
  Tb3 Tb 0.35804 0.35804 0.35804 1.00000
  Tb4 Tb 0.64196 0.00000 1.00000 1.00000
  Y1 Y 0.36866 0.50000 0.86866 1.00000
  Y2 Y 0.63134 0.50000 0.13134 1.00000
  Y3 Y 0.13134 0.63134 0.50000 1.00000
  Y4 Y 0.86866 0.36866 0.50000 1.00000
  Y5 Y 0.50000 0.86866 0.36866 1.00000
  Y6 Y 0.50000 0.13134 0.63134 1.00000
  Tm1 Tm 0.73932 0.00000 0.73932 1.00000
  Tm2 Tm 0.26068 1.00000 0.26068 1.00000
  Tm3 Tm 0.26068 0.26068 0.00000 1.00000
  Tm4 Tm 0.73932 0.73932 1.00000 1.00000
  Tm5 Tm 0.00000 0.73932 0.73932 1.00000
  Tm6 Tm 1.00000 0.26068 0.26068 1.00000
  Tm7 Tm 0.00000 0.00000 0.00000 1.00000
  Tm8 Tm 0.19400 0.21049 0.53327 1.00000
  Tm9 Tm 0.80600 0.33927 0.01649 1.00000
  Tm10 Tm 0.67722 0.66073 0.46673 1.00000
  Tm11 Tm 0.01649 0.80600 0.33927 1.00000
  Tm12 Tm 0.32278 0.78951 0.98351 1.00000
  Tm13 Tm 0.53327 0.19400 0.21049 1.00000
  Tm14 Tm 0.98351 0.32278 0.78951 1.00000
  Tm15 Tm 0.46673 0.67722 0.66073 1.00000
  Tm16 Tm 0.78951 0.98351 0.32278 1.00000
  Tm17 Tm 0.33927 0.01649 0.80600 1.00000
  Tm18 Tm 0.21049 0.53327 0.19400 1.00000
  Tm19 Tm 0.66073 0.46673 0.67722 1.00000
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