Navigation

HEAS Data Platform · Materials Science Database

Nd6HoTl2

Alexandria ALEX

Alex-ID: agm003500652 · Space group: C2/c (#15)

Basic Information

Formula
Nd6HoTl2
Alex-ID
agm003500652
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
568.92
ų
Cell a
6.0205
Å
Cell b
10.0194
Å
Cell c
10.0194
Å
α angle
72.40
°
β angle
82.71
°
γ angle
82.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6HoTl2
Nd
12.00 · 66.7%
Ho
2.00 · 11.1%
Tl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.1132
eV/atom
Corrected total energy
-77.9283
eV
Raw total energy
-77.9283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
21.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

NdHo2 Nd5Tl3 Nd

Computed at

2022-03-01 07:19:14.331260

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: agm003500652).

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 agm003500652
data_agm003500652
_cell_length_a     6.02047
_cell_length_b     10.01941
_cell_length_c     10.01941
_cell_angle_alpha  72.39611
_cell_angle_beta   82.71186
_cell_angle_gamma  82.71186
_cell_volume       568.91973
_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 0.46585 0.67165 0.44542 1.00000
  Nd2 Nd 0.03415 0.55458 0.32835 1.00000
  Nd3 Nd 0.53415 0.32835 0.55458 1.00000
  Nd4 Nd 0.96585 0.44542 0.67165 1.00000
  Nd5 Nd 0.66684 0.11345 0.36131 1.00000
  Nd6 Nd 0.83316 0.63869 0.88655 1.00000
  Nd7 Nd 0.33316 0.88655 0.63869 1.00000
  Nd8 Nd 0.16684 0.36131 0.11345 1.00000
  Nd9 Nd 0.30107 0.77459 0.99791 1.00000
  Nd10 Nd 0.19893 0.00209 0.22541 1.00000
  Nd11 Nd 0.69893 0.22541 0.00209 1.00000
  Nd12 Nd 0.80107 0.99791 0.77459 1.00000
  Ho1 Ho 0.25000 0.14446 0.85554 1.00000
  Ho2 Ho 0.75000 0.85554 0.14446 1.00000
  Tl1 Tl 0.40118 0.51813 0.79300 1.00000
  Tl2 Tl 0.09882 0.20700 0.48187 1.00000
  Tl3 Tl 0.59882 0.48187 0.20700 1.00000
  Tl4 Tl 0.90118 0.79300 0.51813 1.00000
Get direct link