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Nd3(Tl2Cu)2

Alexandria ALEX

Alex-ID: agm005606461 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(Tl2Cu)2
Alex-ID
agm005606461
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.76
ų
Cell a
4.8377
Å
Cell b
6.1336
Å
Cell c
9.2887
Å
α angle
111.76
°
β angle
90.00
°
γ angle
113.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Tl2Cu)2
Nd
3.00 · 33.3%
Tl
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.2312
eV/atom
Corrected total energy
-34.1829
eV
Raw total energy
-34.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8600
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

NdTl NdCu5 Nd3Tl5

Computed at

2023-06-26 23:14:26.051236

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: agm005606461).

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 agm005606461
data_agm005606461
_cell_length_a     4.83765
_cell_length_b     6.13364
_cell_length_c     9.28871
_cell_angle_alpha  111.75892
_cell_angle_beta   90.00001
_cell_angle_gamma  113.22569
_cell_volume       231.75943
_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
  Nd1 Nd 0.66798 0.33595 0.65037 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.33202 0.66405 0.34963 1.00000
  Tl1 Tl 0.73219 0.46438 0.08769 1.00000
  Tl2 Tl 0.26781 0.53562 0.91231 1.00000
  Tl3 Tl 0.95542 0.91083 0.63384 1.00000
  Tl4 Tl 0.04458 0.08917 0.36616 1.00000
  Cu1 Cu 0.60255 0.20509 0.27990 1.00000
  Cu2 Cu 0.39745 0.79491 0.72010 1.00000
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