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La6Tb2Y

Alexandria ALEX

Alex-ID: agm005601768 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La6Tb2Y
Alex-ID
agm005601768
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
316.84
ų
Cell a
3.7069
Å
Cell b
10.1603
Å
Cell c
10.1603
Å
α angle
55.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb2Y
La
6.00 · 66.7%
Tb
2.00 · 22.2%
Y
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-44.2492
eV
Raw total energy
-44.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2760_spg65

Decomposition

LaTb La5Tb LaY2

Computed at

2023-07-10 16:02:57.889054

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: agm005601768).

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 agm005601768
data_agm005601768
_cell_length_a     3.70686
_cell_length_b     10.16031
_cell_length_c     10.16032
_cell_angle_alpha  55.89097
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99996
_cell_volume       316.83706
_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 1.00000 0.50679 0.16247 1.00000
  La2 La 1.00000 0.83753 0.49321 1.00000
  La3 La 0.00000 0.49321 0.83753 1.00000
  La4 La 0.50000 0.67662 0.32338 1.00000
  La5 La 0.00000 0.16247 0.50679 1.00000
  La6 La 0.50000 0.32338 0.67662 1.00000
  Tb1 Tb 0.50000 0.17320 0.17320 1.00000
  Tb2 Tb 0.50000 0.82680 0.82680 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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