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La2Y5HoTh

Alexandria ALEX

Alex-ID: agm005153316 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2Y5HoTh
Alex-ID
agm005153316
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
598.53
ų
Cell a
8.7305
Å
Cell b
8.7305
Å
Cell c
9.9887
Å
α angle
115.91
°
β angle
115.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y5HoTh
La
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2929
eV/atom
Formation energy
0.2790
eV/atom
Corrected total energy
-103.3198
eV
Raw total energy
-103.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4016
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Y2Th Ho2Th LaY2

Computed at

2023-01-19 16:39:03.354547

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: agm005153316).

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 agm005153316
data_agm005153316
_cell_length_a     8.73047
_cell_length_b     8.73047
_cell_length_c     9.98865
_cell_angle_alpha  115.91387
_cell_angle_beta   115.91387
_cell_angle_gamma  90.00000
_cell_volume       598.53055
_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 0.11660 0.38340 0.00000 1.00000
  La2 La 0.61660 0.11660 1.00000 1.00000
  La3 La 0.38340 0.88340 0.00000 1.00000
  La4 La 0.88340 0.61660 0.00000 1.00000
  Y1 Y 0.92549 0.42549 0.28287 1.00000
  Y2 Y 0.64262 0.14262 0.71713 1.00000
  Y3 Y 0.07451 0.57451 0.71713 1.00000
  Y4 Y 0.14262 0.07451 0.71713 1.00000
  Y5 Y 0.57451 0.64262 0.71713 1.00000
  Y6 Y 0.85738 0.92549 0.28287 1.00000
  Y7 Y 0.42549 0.35738 0.28287 1.00000
  Y8 Y 0.35738 0.85738 0.28287 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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