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La2Tb6Y5

Alexandria ALEX

Alex-ID: agm005650159 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2Tb6Y5
Alex-ID
agm005650159
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
871.18
ų
Cell a
3.6205
Å
Cell b
11.7624
Å
Cell c
20.4569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb6Y5
La
4.00 · 15.4%
Tb
12.00 · 46.2%
Y
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
0.1017
eV/atom
Corrected total energy
-137.2840
eV
Raw total energy
-137.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0442
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

La3Tb5 Tb5Y LaY2

Computed at

2023-06-21 02:58:00.149889

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: agm005650159).

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 agm005650159
data_agm005650159
_cell_length_a     3.62052
_cell_length_b     11.76237
_cell_length_c     20.45689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       871.17556
_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 0.00000 0.32896 0.27865 1.00000
  La2 La 0.00000 0.67104 0.72135 1.00000
  La3 La 0.00000 0.82896 0.22135 1.00000
  La4 La 0.00000 0.17104 0.77865 1.00000
  Tb1 Tb 0.00000 0.07476 0.36131 1.00000
  Tb2 Tb 0.00000 0.92524 0.63869 1.00000
  Tb3 Tb 0.00000 0.57476 0.13869 1.00000
  Tb4 Tb 0.00000 0.42524 0.86131 1.00000
  Tb5 Tb 0.50000 0.32009 0.12321 1.00000
  Tb6 Tb 0.50000 0.67991 0.87679 1.00000
  Tb7 Tb 0.50000 0.82009 0.37679 1.00000
  Tb8 Tb 0.50000 0.17991 0.62321 1.00000
  Tb9 Tb 0.00000 0.56335 0.42650 1.00000
  Tb10 Tb 0.00000 0.43665 0.57350 1.00000
  Tb11 Tb 0.00000 0.06335 0.07350 1.00000
  Tb12 Tb 0.00000 0.93665 0.92650 1.00000
  Y1 Y 0.50000 0.30085 0.44338 1.00000
  Y2 Y 0.50000 0.69915 0.55662 1.00000
  Y3 Y 0.50000 0.80085 0.05662 1.00000
  Y4 Y 0.50000 0.19915 0.94338 1.00000
  Y5 Y 0.50000 0.59057 0.28298 1.00000
  Y6 Y 0.50000 0.40943 0.71702 1.00000
  Y7 Y 0.50000 0.09057 0.21702 1.00000
  Y8 Y 0.50000 0.90943 0.78298 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
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