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La5Tb5Y2

Alexandria ALEX

Alex-ID: agm005647774 · Space group: C2/m (#12)

Basic Information

Formula
La5Tb5Y2
Alex-ID
agm005647774
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.63
ų
Cell a
5.1538
Å
Cell b
10.8755
Å
Cell c
8.1784
Å
α angle
98.77
°
β angle
71.63
°
γ angle
76.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb5Y2
La
5.00 · 41.7%
Tb
5.00 · 41.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-60.3964
eV
Raw total energy
-60.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.8614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaTb La3Tb5 LaY2

Computed at

2023-06-19 13:31:20.174830

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: agm005647774).

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 agm005647774
data_agm005647774
_cell_length_a     5.15381
_cell_length_b     10.87553
_cell_length_c     8.17836
_cell_angle_alpha  98.77471
_cell_angle_beta   71.63387
_cell_angle_gamma  76.29369
_cell_volume       409.62788
_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 0.66701 0.25126 0.41471 1.00000
  La2 La 0.99783 0.25066 0.75367 1.00000
  La3 La 0.00217 0.74934 0.24633 1.00000
  La4 La 0.33299 0.74874 0.58529 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.66852 0.74707 0.91588 1.00000
  Tb3 Tb 0.33287 0.99982 0.33443 1.00000
  Tb4 Tb 0.66713 0.00018 0.66557 1.00000
  Tb5 Tb 0.33148 0.25293 0.08412 1.00000
  Y1 Y 0.33256 0.50086 0.83402 1.00000
  Y2 Y 0.66744 0.49914 0.16598 1.00000
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