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LaTb5PrTh2

Alexandria ALEX

Alex-ID: agm005177345 · Space group: I4/mcm (#140)

Basic Information

Formula
LaTb5PrTh2
Alex-ID
agm005177345
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
616.78
ų
Cell a
8.9253
Å
Cell b
8.9253
Å
Cell c
9.9889
Å
α angle
116.54
°
β angle
116.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5PrTh2
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3155
eV/atom
Formation energy
0.3076
eV/atom
Corrected total energy
-89.8993
eV
Raw total energy
-89.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2784
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Tb2Th La3Tb4Pr Tb5Pr LaTh4

Computed at

2023-01-08 07:57:26.947974

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: agm005177345).

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 agm005177345
data_agm005177345
_cell_length_a     8.92532
_cell_length_b     8.92532
_cell_length_c     9.98889
_cell_angle_alpha  116.53617
_cell_angle_beta   116.53617
_cell_angle_gamma  90.00000
_cell_volume       616.78245
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92981 0.42981 0.26986 1.00000
  Tb2 Tb 0.65994 0.15994 0.73014 1.00000
  Tb3 Tb 0.07019 0.57019 0.73014 1.00000
  Tb4 Tb 0.15994 0.07019 0.73014 1.00000
  Tb5 Tb 0.57019 0.65994 0.73014 1.00000
  Tb6 Tb 0.84006 0.92981 0.26986 1.00000
  Tb7 Tb 0.42981 0.34006 0.26986 1.00000
  Tb8 Tb 0.34006 0.84006 0.26986 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 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11914 0.38086 0.00000 1.00000
  Th2 Th 0.61914 0.11914 0.00000 1.00000
  Th3 Th 0.38086 0.88086 1.00000 1.00000
  Th4 Th 0.88086 0.61914 0.00000 1.00000
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