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La5NdTlCd2

Alexandria ALEX

Alex-ID: agm005176331 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5NdTlCd2
Alex-ID
agm005176331
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
614.97
ų
Cell a
8.6998
Å
Cell b
8.6998
Å
Cell c
10.1913
Å
α angle
115.27
°
β angle
115.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdTlCd2
La
10.00 · 55.6%
Nd
2.00 · 11.1%
Tl
2.00 · 11.1%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-68.6358
eV
Raw total energy
-68.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LaNdCd La3Tl LaCd

Computed at

2023-01-21 08:00:01.546941

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: agm005176331).

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 agm005176331
data_agm005176331
_cell_length_a     8.69979
_cell_length_b     8.69979
_cell_length_c     10.19130
_cell_angle_alpha  115.26621
_cell_angle_beta   115.26621
_cell_angle_gamma  90.00000
_cell_volume       614.96944
_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 0.92800 0.42800 0.27310 1.00000
  La2 La 0.65490 0.15490 0.72690 1.00000
  La3 La 0.07200 0.57200 0.72690 1.00000
  La4 La 0.15490 0.07200 0.72690 1.00000
  La5 La 0.57200 0.65490 0.72690 1.00000
  La6 La 0.84510 0.92800 0.27310 1.00000
  La7 La 0.42800 0.34510 0.27310 1.00000
  La8 La 0.34510 0.84510 0.27310 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.10965 0.39035 0.00000 1.00000
  Cd2 Cd 0.60965 0.10965 1.00000 1.00000
  Cd3 Cd 0.39035 0.89035 0.00000 1.00000
  Cd4 Cd 0.89035 0.60965 0.00000 1.00000
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