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LaNd2ThSb4

Alexandria ALEX

Alex-ID: agm030484268 · Space group: I-4m2 (#119)

Basic Information

Formula
LaNd2ThSb4
Alex-ID
agm030484268
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
265.17
ų
Cell a
7.8683
Å
Cell b
7.8683
Å
Cell c
7.8683
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2ThSb4
La
1.00 · 12.5%
Nd
2.00 · 25.0%
Th
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.1588
eV/atom
Corrected total energy
-47.6544
eV
Raw total energy
-47.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

La2NdThSb4 Nd3ThSb4

Computed at

2024-11-02 22:44:56.766814

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: agm030484268).

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 agm030484268
data_agm030484268
_cell_length_a     7.86831
_cell_length_b     7.86831
_cell_length_c     7.86831
_cell_angle_alpha  131.80851
_cell_angle_beta   131.80851
_cell_angle_gamma  70.53163
_cell_volume       265.17388
_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 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.99808 0.49808 0.50000 1.00000
  Sb2 Sb 0.50192 0.00192 0.50000 1.00000
  Sb3 Sb 0.75148 0.75148 0.00000 1.00000
  Sb4 Sb 0.24852 0.24852 0.00000 1.00000
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