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Nd6TlHg

Alexandria ALEX

Alex-ID: agm005770002 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd6TlHg
Alex-ID
agm005770002
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
257.66
ų
Cell a
5.2704
Å
Cell b
5.2704
Å
Cell c
9.9958
Å
α angle
74.72
°
β angle
74.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlHg
Nd
6.00 · 75.0%
Tl
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-32.8710
eV
Raw total energy
-32.8710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Nd2Hg Nd5Tl3 Nd

Computed at

2023-07-25 00:15:28.281915

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: agm005770002).

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 agm005770002
data_agm005770002
_cell_length_a     5.27036
_cell_length_b     5.27036
_cell_length_c     9.99584
_cell_angle_alpha  74.71518
_cell_angle_beta   74.73576
_cell_angle_gamma  89.99937
_cell_volume       257.66242
_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 0.74978 0.74975 0.50047 1.00000
  Nd2 Nd 0.61177 0.11196 0.77604 1.00000
  Nd3 Nd 0.11194 0.61198 0.77604 1.00000
  Nd4 Nd 0.38823 0.88804 0.22396 1.00000
  Nd5 Nd 0.25022 0.25025 0.49953 1.00000
  Nd6 Nd 0.88806 0.38802 0.22396 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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