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LaTb3(PrSb3)2

Alexandria ALEX

Alex-ID: agm034605533 · Space group: C2/m (#12)

Basic Information

Formula
LaTb3(PrSb3)2
Alex-ID
agm034605533
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.72
ų
Cell a
10.0507
Å
Cell b
10.0507
Å
Cell c
8.9824
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3(PrSb3)2
La
1.00 · 8.3%
Tb
3.00 · 25.0%
Pr
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.1776
eV/atom
Corrected total energy
-67.2578
eV
Raw total energy
-67.2578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
1.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

La3PrSb4 TbSb LaPr3Sb4

Computed at

2025-02-28 16:18:08

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: agm034605533).

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 agm034605533
data_agm034605533
_cell_length_a     10.05075
_cell_length_b     10.05075
_cell_length_c     8.98242
_cell_angle_alpha  76.98647
_cell_angle_beta   103.01353
_cell_angle_gamma  154.16539
_cell_volume       384.71704
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83116 0.16884 0.16511 1.00000
  Tb3 Tb 0.16884 0.83116 0.83489 1.00000
  Pr1 Pr 0.16477 0.83523 0.33068 1.00000
  Pr2 Pr 0.83523 0.16477 0.66932 1.00000
  Sb1 Sb 0.33183 0.66817 0.40953 1.00000
  Sb2 Sb 0.33389 0.66611 0.92411 1.00000
  Sb3 Sb 0.66817 0.33183 0.59047 1.00000
  Sb4 Sb 0.00381 0.99619 0.76053 1.00000
  Sb5 Sb 0.99619 0.00381 0.23947 1.00000
  Sb6 Sb 0.66611 0.33389 0.07589 1.00000
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