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LaTb2NdSb4

Alexandria ALEX

Alex-ID: agm031677458 · Space group: Imma (#74)

Basic Information

Formula
LaTb2NdSb4
Alex-ID
agm031677458
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
512.22
ų
Cell a
8.9806
Å
Cell b
8.9806
Å
Cell c
8.9806
Å
α angle
119.98
°
β angle
120.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2NdSb4
La
2.00 · 12.5%
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.1857
eV/atom
Corrected total energy
-89.8787
eV
Raw total energy
-89.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.2160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

La5NdSb6 LaNd3Sb4 TbSb

Computed at

2025-02-06 11:30:27

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: agm031677458).

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 agm031677458
data_agm031677458
_cell_length_a     8.98059
_cell_length_b     8.98059
_cell_length_c     8.98059
_cell_angle_alpha  119.98325
_cell_angle_beta   120.00033
_cell_angle_gamma  90.01422
_cell_volume       512.21681
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.73910 0.24734 0.49176 1.00000
  Sb2 Sb 0.25558 0.24734 0.00824 1.00000
  Sb3 Sb 0.74442 0.75266 0.99176 1.00000
  Sb4 Sb 0.26090 0.75266 0.50824 1.00000
  Sb5 Sb 0.25405 0.24886 0.49482 1.00000
  Sb6 Sb 0.25405 0.75923 0.00518 1.00000
  Sb7 Sb 0.74595 0.24077 0.99482 1.00000
  Sb8 Sb 0.74595 0.75114 0.50518 1.00000
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