Navigation

HEAS Data Platform · Materials Science Database

Nd3Tl5Co

Alexandria ALEX

Alex-ID: agm072672030 · Space group: Pm (#6)

Basic Information

Formula
Nd3Tl5Co
Alex-ID
agm072672030
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
251.25
ų
Cell a
5.1392
Å
Cell b
6.9276
Å
Cell c
7.0667
Å
α angle
92.98
°
β angle
90.03
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tl5Co
Nd
3.00 · 33.3%
Tl
5.00 · 55.6%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-34.7873
eV
Raw total energy
-34.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_345_spg5

Decomposition

Nd3Tl5 Co

Computed at

2024-09-24 04:01:02.340697

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: agm072672030).

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 agm072672030
data_agm072672030
_cell_length_a     5.13920
_cell_length_b     6.92760
_cell_length_c     7.06670
_cell_angle_alpha  92.97640
_cell_angle_beta   90.03415
_cell_angle_gamma  90.06126
_cell_volume       251.25135
_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 0.09540 0.66191 0.24772 1.00000
  Nd2 Nd 0.59508 0.34184 0.47616 1.00000
  Nd3 Nd 0.59467 0.91947 0.94677 1.00000
  Tl1 Tl 0.09578 0.56550 0.71252 1.00000
  Tl2 Tl 0.09514 0.16932 0.18458 1.00000
  Tl3 Tl 0.09529 0.09350 0.66177 1.00000
  Tl4 Tl 0.59554 0.86136 0.46241 1.00000
  Tl5 Tl 0.59543 0.42169 0.99118 1.00000
  Co1 Co 0.09447 0.85730 0.95092 1.00000
Get direct link