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Ca(Nd3Tl2)2

Alexandria ALEX

Alex-ID: agm003662389 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Nd3Tl2)2
Alex-ID
agm003662389
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
392.64
ų
Cell a
8.3324
Å
Cell b
8.3324
Å
Cell c
8.3324
Å
α angle
85.77
°
β angle
122.47
°
γ angle
122.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Nd3Tl2)2
Ca
1.00 · 9.1%
Nd
6.00 · 54.5%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-0.0986
eV/atom
Corrected total energy
-41.1856
eV
Raw total energy
-41.1856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.2756
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Nd5Tl3 CaNdTl

Computed at

2022-04-08 10:33:48.628586

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: agm003662389).

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 agm003662389
data_agm003662389
_cell_length_a     8.33242
_cell_length_b     8.33242
_cell_length_c     8.33242
_cell_angle_alpha  85.77344
_cell_angle_beta   122.46948
_cell_angle_gamma  122.46948
_cell_volume       392.63766
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.89980 0.52148 1.00000
  Nd2 Nd 0.00000 0.52148 0.89980 1.00000
  Nd3 Nd 0.62167 0.10020 0.10020 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.37833 0.47852 0.47852 1.00000
  Nd6 Nd 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.25956 0.59589 1.00000
  Tl2 Tl 0.66367 0.40411 0.40411 1.00000
  Tl3 Tl 0.00000 0.59589 0.25956 1.00000
  Tl4 Tl 0.33633 0.74044 0.74044 1.00000
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