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Nd8Tl2Hg

Alexandria ALEX

Alex-ID: agm003516617 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Tl2Hg
Alex-ID
agm003516617
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.04
ų
Cell a
5.3747
Å
Cell b
7.0245
Å
Cell c
10.1799
Å
α angle
105.04
°
β angle
105.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Tl2Hg
Nd
8.00 · 72.7%
Tl
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-45.2213
eV
Raw total energy
-45.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
12.4632
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Nd2Hg Nd5Tl3 Nd

Computed at

2022-03-16 01:17:28.335210

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: agm003516617).

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 agm003516617
data_agm003516617
_cell_length_a     5.37472
_cell_length_b     7.02447
_cell_length_c     10.17992
_cell_angle_alpha  105.03707
_cell_angle_beta   105.30673
_cell_angle_gamma  90.00000
_cell_volume       357.04247
_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 0.40755 0.52577 0.81509 1.00000
  Nd2 Nd 0.65817 0.99032 0.31633 1.00000
  Nd3 Nd 0.79273 0.67914 0.58546 1.00000
  Nd4 Nd 0.98806 0.23416 0.97612 1.00000
  Nd5 Nd 0.20727 0.32086 0.41454 1.00000
  Nd6 Nd 0.34183 0.00968 0.68367 1.00000
  Nd7 Nd 0.59245 0.47423 0.18491 1.00000
  Nd8 Nd 0.01194 0.76584 0.02388 1.00000
  Tl1 Tl 0.82216 0.24954 0.64432 1.00000
  Tl2 Tl 0.17784 0.75046 0.35568 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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