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La2Tb5PrHo

Alexandria ALEX

Alex-ID: agm005147625 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2Tb5PrHo
Alex-ID
agm005147625
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
605.76
ų
Cell a
8.7303
Å
Cell b
8.7303
Å
Cell c
10.0635
Å
α angle
115.71
°
β angle
115.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5PrHo
La
4.00 · 22.2%
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2604
eV/atom
Formation energy
0.2543
eV/atom
Corrected total energy
-80.1799
eV
Raw total energy
-80.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2194
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Tb4Pr Tb5Pr LaHo2 Tb2Ho

Computed at

2023-01-08 00:41:21.535526

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: agm005147625).

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 agm005147625
data_agm005147625
_cell_length_a     8.73031
_cell_length_b     8.73031
_cell_length_c     10.06354
_cell_angle_alpha  115.70639
_cell_angle_beta   115.70639
_cell_angle_gamma  90.00000
_cell_volume       605.75964
_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 0.11765 0.38235 0.00000 1.00000
  La2 La 0.61765 0.11765 0.00000 1.00000
  La3 La 0.38235 0.88235 1.00000 1.00000
  La4 La 0.88235 0.61765 0.00000 1.00000
  Tb1 Tb 0.92523 0.42523 0.28150 1.00000
  Tb2 Tb 0.64373 0.14373 0.71850 1.00000
  Tb3 Tb 0.07477 0.57477 0.71850 1.00000
  Tb4 Tb 0.14373 0.07477 0.71850 1.00000
  Tb5 Tb 0.57477 0.64373 0.71850 1.00000
  Tb6 Tb 0.85627 0.92523 0.28150 1.00000
  Tb7 Tb 0.42523 0.35627 0.28150 1.00000
  Tb8 Tb 0.35627 0.85627 0.28150 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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