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Nd4Tl3Hg4

Alexandria ALEX

Alex-ID: agm005705332 · Space group: Immm (#71)

Basic Information

Formula
Nd4Tl3Hg4
Alex-ID
agm005705332
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.60
ų
Cell a
4.0764
Å
Cell b
9.1154
Å
Cell c
10.4376
Å
α angle
115.89
°
β angle
101.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tl3Hg4
Nd
4.00 · 36.4%
Tl
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-29.7157
eV
Raw total energy
-29.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

NdTlHg Nd3Hg4 Nd3Tl5

Computed at

2023-06-29 22:01:42.645498

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: agm005705332).

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 agm005705332
data_agm005705332
_cell_length_a     4.07642
_cell_length_b     9.11542
_cell_length_c     10.43761
_cell_angle_alpha  115.88972
_cell_angle_beta   101.26082
_cell_angle_gamma  90.00000
_cell_volume       340.59888
_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 0.72835 0.22835 0.45670 1.00000
  Nd2 Nd 0.27165 0.77165 0.54330 1.00000
  Nd3 Nd 0.50000 0.77665 1.00000 1.00000
  Nd4 Nd 0.50000 0.22335 0.00000 1.00000
  Tl1 Tl 0.90598 0.90599 0.81197 1.00000
  Tl2 Tl 0.09402 0.09401 0.18803 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.66453 0.48922 0.32907 1.00000
  Hg2 Hg 0.33547 0.16015 0.67093 1.00000
  Hg3 Hg 0.33547 0.51078 0.67093 1.00000
  Hg4 Hg 0.66453 0.83985 0.32907 1.00000
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