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Tb2(YTm)5

Alexandria ALEX

Alex-ID: agm005648174 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(YTm)5
Alex-ID
agm005648174
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.67
ų
Cell a
5.5759
Å
Cell b
6.5673
Å
Cell c
11.8480
Å
α angle
74.39
°
β angle
76.39
°
γ angle
64.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(YTm)5
Tb
2.00 · 16.7%
Y
5.00 · 41.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
0.0694
eV/atom
Corrected total energy
-63.1052
eV
Raw total energy
-63.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
21.9450
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-06-19 15:51:42.341237

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: agm005648174).

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 agm005648174
data_agm005648174
_cell_length_a     5.57594
_cell_length_b     6.56725
_cell_length_c     11.84797
_cell_angle_alpha  74.39012
_cell_angle_beta   76.39001
_cell_angle_gamma  64.87933
_cell_volume       374.66671
_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 0.96276 0.36075 0.71372 1.00000
  Tb2 Tb 0.03724 0.63925 0.28628 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.29636 0.35878 0.04849 1.00000
  Y3 Y 0.46477 0.85648 0.21397 1.00000
  Y4 Y 0.53523 0.14352 0.78603 1.00000
  Y5 Y 0.70364 0.64122 0.95151 1.00000
  Tm1 Tm 0.79677 0.86091 0.54555 1.00000
  Tm2 Tm 0.24908 0.75435 0.74749 1.00000
  Tm3 Tm 0.75092 0.24565 0.25251 1.00000
  Tm4 Tm 0.20323 0.13909 0.45445 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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