Navigation

HEAS Data Platform · Materials Science Database

La7NdTl4

Alexandria ALEX

Alex-ID: agm003668321 · Space group: C2/m (#12)

Basic Information

Formula
La7NdTl4
Alex-ID
agm003668321
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.61
ų
Cell a
6.0376
Å
Cell b
9.7437
Å
Cell c
8.0721
Å
α angle
76.15
°
β angle
68.04
°
γ angle
71.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7NdTl4
La
7.00 · 58.3%
Nd
1.00 · 8.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
-0.1241
eV/atom
Corrected total energy
-50.2186
eV
Raw total energy
-50.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
14.1147
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

La3Tl La5Tl3 Nd

Computed at

2022-04-20 09:50:56.501870

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: agm003668321).

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 agm003668321
data_agm003668321
_cell_length_a     6.03756
_cell_length_b     9.74374
_cell_length_c     8.07211
_cell_angle_alpha  76.15117
_cell_angle_beta   68.03893
_cell_angle_gamma  71.95179
_cell_volume       414.61462
_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 0.79924 0.88197 0.51954 1.00000
  La2 La 0.20076 0.11803 0.48046 1.00000
  La3 La 0.05776 0.61910 0.26537 1.00000
  La4 La 0.94224 0.38090 0.73463 1.00000
  La5 La 0.28497 0.64870 0.78135 1.00000
  La6 La 0.50000 0.00000 0.00000 1.00000
  La7 La 0.71503 0.35130 0.21865 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.55861 0.24521 0.63756 1.00000
  Tl2 Tl 0.44139 0.75479 0.36244 1.00000
  Tl3 Tl 0.68938 0.66697 0.95427 1.00000
  Tl4 Tl 0.31062 0.33303 0.04573 1.00000
Get direct link