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HEAS Data Platform · Materials Science Database

Tb7Y2Tm3

Alexandria ALEX

Alex-ID: agm025403399 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Y2Tm3
Alex-ID
agm025403399
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.09
ų
Cell a
17.2431
Å
Cell b
17.2431
Å
Cell c
6.1501
Å
α angle
86.56
°
β angle
93.44
°
γ angle
168.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Y2Tm3
Tb
7.00 · 58.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
0.0129
eV/atom
Corrected total energy
-58.6124
eV
Raw total energy
-58.6124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
16.1439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2025-02-06 19:02:11

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: agm025403399).

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 agm025403399
data_agm025403399
_cell_length_a     17.24314
_cell_length_b     17.24314
_cell_length_c     6.15015
_cell_angle_alpha  86.56017
_cell_angle_beta   93.43983
_cell_angle_gamma  168.07730
_cell_volume       377.08581
_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 0.25098 0.74902 0.24831 1.00000
  Tb2 Tb 0.74902 0.25098 0.75169 1.00000
  Tb3 Tb 0.58449 0.41551 0.69414 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Tb5 Tb 0.41551 0.58449 0.30586 1.00000
  Tb6 Tb 0.91675 0.08325 0.80576 1.00000
  Tb7 Tb 0.08325 0.91675 0.19424 1.00000
  Y1 Y 0.66688 0.33312 0.38654 1.00000
  Y2 Y 0.33312 0.66688 0.61346 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16658 0.83342 0.88916 1.00000
  Tm3 Tm 0.83342 0.16658 0.11084 1.00000
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