Navigation

HEAS Data Platform · Materials Science Database

Tb2Y6Tm

Alexandria ALEX

Alex-ID: agm005602796 · Space group: Ibam (#72)

Basic Information

Formula
Tb2Y6Tm
Alex-ID
agm005602796
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
574.68
ų
Cell a
5.7270
Å
Cell b
11.8747
Å
Cell c
11.8746
Å
α angle
47.53
°
β angle
103.94
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y6Tm
Tb
4.00 · 22.2%
Y
12.00 · 66.7%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
0.0625
eV/atom
Corrected total energy
-103.9039
eV
Raw total energy
-103.9039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
30.5924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Tb2Y7 Tb5Y Y5Tm

Computed at

2023-07-10 15:46:23.927818

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: agm005602796).

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 agm005602796
data_agm005602796
_cell_length_a     5.72702
_cell_length_b     11.87474
_cell_length_c     11.87463
_cell_angle_alpha  47.53119
_cell_angle_beta   103.94233
_cell_angle_gamma  103.94218
_cell_volume       574.67519
_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 0.03340 0.66814 0.83195 1.00000
  Tb2 Tb 0.46661 0.16805 0.33186 1.00000
  Tb3 Tb 0.96660 0.33186 0.16805 1.00000
  Tb4 Tb 0.53339 0.83195 0.66814 1.00000
  Y1 Y 0.79642 0.50032 0.66444 1.00000
  Y2 Y 0.70358 0.33556 0.49969 1.00000
  Y3 Y 0.20358 0.49968 0.33556 1.00000
  Y4 Y 0.29642 0.66444 0.50031 1.00000
  Y5 Y 0.91684 0.91677 0.41667 1.00000
  Y6 Y 0.58316 0.58333 0.08324 1.00000
  Y7 Y 0.08316 0.08323 0.58333 1.00000
  Y8 Y 0.41684 0.41667 0.91676 1.00000
  Y9 Y 0.13068 0.83621 0.99941 1.00000
  Y10 Y 0.36932 0.00060 0.16379 1.00000
  Y11 Y 0.86932 0.16379 0.00059 1.00000
  Y12 Y 0.63068 0.99940 0.83621 1.00000
  Tm1 Tm 0.25000 0.25049 0.74951 1.00000
  Tm2 Tm 0.75000 0.74951 0.25049 1.00000
Get direct link