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LaTb2Y5Tm

Alexandria ALEX

Alex-ID: agm005153223 · Space group: I4/mcm (#140)

Basic Information

Formula
LaTb2Y5Tm
Alex-ID
agm005153223
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
596.63
ų
Cell a
8.9177
Å
Cell b
8.9177
Å
Cell c
9.8004
Å
α angle
117.06
°
β angle
117.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Y5Tm
La
2.00 · 11.1%
Tb
4.00 · 22.2%
Y
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2789
eV/atom
Formation energy
0.2703
eV/atom
Corrected total energy
-97.0932
eV
Raw total energy
-97.0932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4878
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb5Y Y5Tm LaY2 YTm2

Computed at

2023-01-19 16:59:54.935908

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: agm005153223).

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 agm005153223
data_agm005153223
_cell_length_a     8.91770
_cell_length_b     8.91770
_cell_length_c     9.80041
_cell_angle_alpha  117.06271
_cell_angle_beta   117.06271
_cell_angle_gamma  90.00000
_cell_volume       596.62785
_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
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.11353 0.38647 0.00000 1.00000
  Tb2 Tb 0.61353 0.11353 1.00000 1.00000
  Tb3 Tb 0.38647 0.88647 0.00000 1.00000
  Tb4 Tb 0.88647 0.61353 0.00000 1.00000
  Y1 Y 0.92703 0.42703 0.26461 1.00000
  Y2 Y 0.66242 0.16242 0.73539 1.00000
  Y3 Y 0.07297 0.57297 0.73539 1.00000
  Y4 Y 0.16242 0.07297 0.73539 1.00000
  Y5 Y 0.57297 0.66242 0.73539 1.00000
  Y6 Y 0.83758 0.92703 0.26461 1.00000
  Y7 Y 0.42703 0.33758 0.26461 1.00000
  Y8 Y 0.33758 0.83758 0.26461 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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