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La2Nd6Tl

Alexandria ALEX

Alex-ID: agm005680845 · Space group: C2/c (#15)

Basic Information

Formula
La2Nd6Tl
Alex-ID
agm005680845
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
623.32
ų
Cell a
11.5780
Å
Cell b
6.0739
Å
Cell c
11.5781
Å
α angle
98.56
°
β angle
50.91
°
γ angle
98.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd6Tl
La
4.00 · 22.2%
Nd
12.00 · 66.7%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-81.4406
eV
Raw total energy
-81.4406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
27.7448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2759_spg15

Decomposition

La3Tl La5Tl3 Nd

Computed at

2023-07-08 09:05:50.944631

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: agm005680845).

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 agm005680845
data_agm005680845
_cell_length_a     11.57801
_cell_length_b     6.07393
_cell_length_c     11.57813
_cell_angle_alpha  98.55631
_cell_angle_beta   50.90973
_cell_angle_gamma  98.55678
_cell_volume       623.32111
_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 0.17103 0.52531 0.33186 1.00000
  La2 La 0.66813 0.97469 0.82897 1.00000
  La3 La 0.82897 0.47469 0.66814 1.00000
  La4 La 0.33187 0.02531 0.17103 1.00000
  Nd1 Nd 0.34933 0.56835 0.50577 1.00000
  Nd2 Nd 0.49423 0.93165 0.65066 1.00000
  Nd3 Nd 0.65067 0.43165 0.49423 1.00000
  Nd4 Nd 0.50577 0.06835 0.34934 1.00000
  Nd5 Nd 0.08980 0.05269 0.58774 1.00000
  Nd6 Nd 0.41225 0.44727 0.91020 1.00000
  Nd7 Nd 0.91020 0.94731 0.41226 1.00000
  Nd8 Nd 0.58775 0.55273 0.08980 1.00000
  Nd9 Nd 0.15485 0.87692 0.00145 1.00000
  Nd10 Nd 0.99856 0.62309 0.84516 1.00000
  Nd11 Nd 0.84515 0.12308 0.99855 1.00000
  Nd12 Nd 0.00144 0.37691 0.15484 1.00000
  Tl1 Tl 0.77142 0.75002 0.22859 1.00000
  Tl2 Tl 0.22858 0.24998 0.77141 1.00000
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