Navigation

HEAS Data Platform · Materials Science Database

La3(Tb4Nd)2

Alexandria ALEX

Alex-ID: agm005607366 · Space group: P-1 (#2)

Basic Information

Formula
La3(Tb4Nd)2
Alex-ID
agm005607366
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.99
ų
Cell a
6.2705
Å
Cell b
8.0936
Å
Cell c
9.5995
Å
α angle
65.01
°
β angle
83.64
°
γ angle
82.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Tb4Nd)2
La
3.00 · 23.1%
Tb
8.00 · 61.5%
Nd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-61.1045
eV
Raw total energy
-61.1045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_198_spg2

Decomposition

La3Tb4Nd Tb5Nd Tb5Nd3

Computed at

2023-06-15 23:22:12.093489

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: agm005607366).

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 agm005607366
data_agm005607366
_cell_length_a     6.27054
_cell_length_b     8.09358
_cell_length_c     9.59954
_cell_angle_alpha  65.00752
_cell_angle_beta   83.63773
_cell_angle_gamma  82.54485
_cell_volume       436.98517
_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 0.00000 1.00000
  La2 La 0.46031 0.07832 0.15351 1.00000
  La3 La 0.53969 0.92168 0.84649 1.00000
  Tb1 Tb 0.22848 0.53742 0.07720 1.00000
  Tb2 Tb 0.77152 0.46258 0.92280 1.00000
  Tb3 Tb 0.15289 0.68954 0.38643 1.00000
  Tb4 Tb 0.84711 0.31046 0.61357 1.00000
  Tb5 Tb 0.07831 0.84323 0.69055 1.00000
  Tb6 Tb 0.30915 0.38836 0.76704 1.00000
  Tb7 Tb 0.69085 0.61164 0.23296 1.00000
  Tb8 Tb 0.92169 0.15677 0.30945 1.00000
  Nd1 Nd 0.61765 0.76719 0.53915 1.00000
  Nd2 Nd 0.38235 0.23281 0.46085 1.00000
Get direct link