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Ce3Nd3Tl2Tc

Alexandria ALEX

Alex-ID: agm033471313 · Space group: P-62m (#189)

Basic Information

Formula
Ce3Nd3Tl2Tc
Alex-ID
agm033471313
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
268.37
ų
Cell a
8.8895
Å
Cell b
8.8895
Å
Cell c
3.9215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd3Tl2Tc
Ce
3.00 · 33.3%
Nd
3.00 · 33.3%
Tl
2.00 · 22.2%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
-0.0515
eV/atom
Corrected total energy
-47.6810
eV
Raw total energy
-47.6810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7861
Total magnetisation
5.1643
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ce6TlTc2 CeNd2Tc Nd5Tl3 Ce

Computed at

2025-02-28 21:23:16

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: agm033471313).

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 agm033471313
data_agm033471313
_cell_length_a     8.88954
_cell_length_b     8.88954
_cell_length_c     3.92148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.37343
_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 0.39371 0.00000 0.50000 1.00000
  Ce2 Ce 0.60629 0.60629 0.50000 1.00000
  Ce3 Ce 0.00000 0.39371 0.50000 1.00000
  Nd1 Nd 0.00000 0.75912 0.00000 1.00000
  Nd2 Nd 0.24088 0.24088 0.00000 1.00000
  Nd3 Nd 0.75912 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
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