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Nd2ThCo6

Alexandria ALEX

Alex-ID: agm005623218 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd2ThCo6
Alex-ID
agm005623218
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
165.14
ų
Cell a
4.1301
Å
Cell b
6.7948
Å
Cell c
6.7948
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThCo6
Nd
2.00 · 22.2%
Th
1.00 · 11.1%
Co
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-60.6747
eV
Raw total energy
-60.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.0451
Total magnetisation
3.5711
μB

Additional Information

Prototype ID

AB2C6_1511_spg162

Decomposition

Nd2Co17 NdThCo4 NdCo

Computed at

2023-07-06 21:33:42.413264

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: agm005623218).

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 agm005623218
data_agm005623218
_cell_length_a     4.13011
_cell_length_b     6.79480
_cell_length_c     6.79481
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.13777
_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 0.00000 0.33333 0.66667 1.00000
  Nd2 Nd 1.00000 0.66667 0.33333 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.33173 0.33173 1.00000
  Co2 Co 0.50000 0.66827 0.66827 1.00000
  Co3 Co 0.50000 1.00000 0.66827 1.00000
  Co4 Co 0.50000 0.66827 1.00000 1.00000
  Co5 Co 0.50000 0.33173 1.00000 1.00000
  Co6 Co 0.50000 0.00000 0.33173 1.00000
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