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Ce2Nd(TlCd)2

Alexandria ALEX

Alex-ID: agm004548840 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Nd(TlCd)2
Alex-ID
agm004548840
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.00
ų
Cell a
4.8681
Å
Cell b
4.8681
Å
Cell c
9.6751
Å
α angle
75.43
°
β angle
75.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd(TlCd)2
Ce
2.00 · 28.6%
Nd
1.00 · 14.3%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-24.2425
eV
Raw total energy
-24.2425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.2743
Total magnetisation
2.3405
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

Ce2NdCd6 CeTl NdTl

Computed at

2022-06-22 01:34:29.432493

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: agm004548840).

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 agm004548840
data_agm004548840
_cell_length_a     4.86807
_cell_length_b     4.86807
_cell_length_c     9.67509
_cell_angle_alpha  75.42910
_cell_angle_beta   75.42910
_cell_angle_gamma  60.00000
_cell_volume       190.00080
_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
  Ce1 Ce 0.14638 0.14638 0.56086 1.00000
  Ce2 Ce 0.85362 0.85362 0.43914 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.72849 0.72849 0.81452 1.00000
  Tl2 Tl 0.27151 0.27151 0.18548 1.00000
  Cd1 Cd 0.57567 0.57567 0.27299 1.00000
  Cd2 Cd 0.42433 0.42433 0.72701 1.00000
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