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Nd6Tl2Co

Alexandria ALEX

Alex-ID: agm005691826 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd6Tl2Co
Alex-ID
agm005691826
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
553.76
ų
Cell a
7.3596
Å
Cell b
7.3265
Å
Cell c
10.2701
Å
α angle
90.00
°
β angle
90.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tl2Co
Nd
12.00 · 66.7%
Tl
4.00 · 22.2%
Co
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1763
eV/atom
Corrected total energy
-84.1545
eV
Raw total energy
-84.1544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Nd4TlCo Nd5Tl3 Nd

Computed at

2023-07-06 23:55:50.983339

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: agm005691826).

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 agm005691826
data_agm005691826
_cell_length_a     7.35962
_cell_length_b     7.32653
_cell_length_c     10.27014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.43128
_cell_angle_gamma  90.00000
_cell_volume       553.75538
_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 0.94822 0.99975 0.24777 1.00000
  Nd2 Nd 0.74172 0.75319 0.52534 1.00000
  Nd3 Nd 0.74502 0.75769 0.97463 1.00000
  Nd4 Nd 0.75498 0.25769 0.52537 1.00000
  Nd5 Nd 0.75828 0.25319 0.97466 1.00000
  Nd6 Nd 0.55178 0.49975 0.25223 1.00000
  Nd7 Nd 0.05178 0.00025 0.75223 1.00000
  Nd8 Nd 0.25828 0.24681 0.47466 1.00000
  Nd9 Nd 0.25498 0.24231 0.02537 1.00000
  Nd10 Nd 0.24502 0.74231 0.47463 1.00000
  Nd11 Nd 0.24172 0.74681 0.02534 1.00000
  Nd12 Nd 0.44822 0.50025 0.74777 1.00000
  Tl1 Tl 0.99723 0.50467 0.75259 1.00000
  Tl2 Tl 0.50277 0.00467 0.74741 1.00000
  Tl3 Tl 0.49723 0.99533 0.25259 1.00000
  Tl4 Tl 0.00277 0.49533 0.24741 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
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