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Nd4Tl5Hg

Alexandria ALEX

Alex-ID: agm003654677 · Space group: Pmmn (#59)

Basic Information

Formula
Nd4Tl5Hg
Alex-ID
agm003654677
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
642.25
ų
Cell a
7.2683
Å
Cell b
10.5248
Å
Cell c
8.3957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tl5Hg
Nd
8.00 · 40.0%
Tl
10.00 · 50.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2995
eV/atom
Formation energy
-0.0858
eV/atom
Corrected total energy
-64.2802
eV
Raw total energy
-64.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_160_spg59

Decomposition

Nd3Hg4 Nd3Tl5 Nd6Tl5Hg

Computed at

2022-04-07 03:05:52.407982

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: agm003654677).

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 agm003654677
data_agm003654677
_cell_length_a     7.26832
_cell_length_b     10.52485
_cell_length_c     8.39569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       642.25383
_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 0.78885 0.00000 0.76367 1.00000
  Nd2 Nd 0.55168 0.69672 0.00000 1.00000
  Nd3 Nd 0.55168 0.30328 0.00000 1.00000
  Nd4 Nd 0.78885 0.00000 0.23633 1.00000
  Nd5 Nd 0.21115 0.50000 0.26367 1.00000
  Nd6 Nd 0.44832 0.80328 0.50000 1.00000
  Nd7 Nd 0.44832 0.19672 0.50000 1.00000
  Nd8 Nd 0.21115 0.50000 0.73633 1.00000
  Tl1 Tl 0.18108 0.81197 0.81624 1.00000
  Tl2 Tl 0.18108 0.18803 0.81624 1.00000
  Tl3 Tl 0.90872 0.50000 0.00000 1.00000
  Tl4 Tl 0.18108 0.81197 0.18376 1.00000
  Tl5 Tl 0.18108 0.18803 0.18376 1.00000
  Tl6 Tl 0.81892 0.68803 0.31624 1.00000
  Tl7 Tl 0.81892 0.31197 0.31624 1.00000
  Tl8 Tl 0.09128 0.00000 0.50000 1.00000
  Tl9 Tl 0.81892 0.31197 0.68376 1.00000
  Tl10 Tl 0.81892 0.68803 0.68376 1.00000
  Hg1 Hg 0.45417 0.00000 0.00000 1.00000
  Hg2 Hg 0.54583 0.50000 0.50000 1.00000
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