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CeNd2Tl3

Alexandria ALEX

Alex-ID: agm016908418 · Space group: Imma (#74)

Basic Information

Formula
CeNd2Tl3
Alex-ID
agm016908418
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
357.91
ų
Cell a
9.5645
Å
Cell b
9.5645
Å
Cell c
9.5645
Å
α angle
146.51
°
β angle
131.57
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Tl3
Ce
2.00 · 16.7%
Nd
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-49.0316
eV
Raw total energy
-49.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.4910
Total magnetisation
2.3817
μB

Additional Information

Prototype ID

AB2C3_4613_spg9

Decomposition

NdTl CeTl

Computed at

2025-04-15 05:38:06

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: agm016908418).

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 agm016908418
data_agm016908418
_cell_length_a     9.56451
_cell_length_b     9.56451
_cell_length_c     9.56451
_cell_angle_alpha  146.50937
_cell_angle_beta   131.56625
_cell_angle_gamma  60.16779
_cell_volume       357.90591
_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 0.07977 0.32977 0.75000 1.00000
  Ce2 Ce 0.92023 0.67023 0.25000 1.00000
  Nd1 Nd 0.41571 0.66571 0.75000 1.00000
  Nd2 Nd 0.75368 0.00368 0.75000 1.00000
  Nd3 Nd 0.58429 0.33429 0.25000 1.00000
  Nd4 Nd 0.24632 0.99632 0.25000 1.00000
  Tl1 Tl 0.17168 0.16568 0.00600 1.00000
  Tl2 Tl 0.34032 0.83432 0.50600 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.82832 0.83432 0.99400 1.00000
  Tl5 Tl 0.00000 0.50000 0.50000 1.00000
  Tl6 Tl 0.65968 0.16568 0.49400 1.00000
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