Navigation

HEAS Data Platform · Materials Science Database

La(NdTl)5

Alexandria ALEX

Alex-ID: agm003673949 · Space group: C2/m (#12)

Basic Information

Formula
La(NdTl)5
Alex-ID
agm003673949
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.88
ų
Cell a
6.1612
Å
Cell b
8.9012
Å
Cell c
7.2349
Å
α angle
97.25
°
β angle
90.00
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(NdTl)5
La
1.00 · 9.1%
Nd
5.00 · 45.5%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-42.2251
eV
Raw total energy
-42.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.5214
Total magnetisation
0.1784
μB

Additional Information

Prototype ID

AB5C5_32_spg12

Decomposition

LaNdTl2 Nd5Tl3 LaNd3Tl4

Computed at

2022-04-09 14:32:44.367369

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: agm003673949).

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 agm003673949
data_agm003673949
_cell_length_a     6.16123
_cell_length_b     8.90120
_cell_length_c     7.23490
_cell_angle_alpha  97.25029
_cell_angle_beta   90.00000
_cell_angle_gamma  110.24832
_cell_volume       368.87534
_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
  Nd1 Nd 0.64094 0.28187 0.40720 1.00000
  Nd2 Nd 0.68036 0.36072 0.91714 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.31964 0.63928 0.08286 1.00000
  Nd5 Nd 0.35906 0.71813 0.59280 1.00000
  Tl1 Tl 0.82597 0.65194 0.26615 1.00000
  Tl2 Tl 0.83255 0.66510 0.70964 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.16745 0.33490 0.29036 1.00000
  Tl5 Tl 0.17403 0.34806 0.73385 1.00000
Get direct link