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Nd5Tl2HgRh2

Alexandria ALEX

Alex-ID: agm005143490 · Space group: P4/mbm (#127)

Basic Information

Formula
Nd5Tl2HgRh2
Alex-ID
agm005143490
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
559.25
ų
Cell a
3.8283
Å
Cell b
12.0865
Å
Cell c
12.0865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Tl2HgRh2
Nd
10.00 · 50.0%
Tl
4.00 · 20.0%
Hg
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.4799
eV/atom
Corrected total energy
-96.9153
eV
Raw total energy
-96.9153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Nd11Tl9Rh4 Nd21(Tl2Rh5)2 Nd11Hg9Rh4 NdHg

Computed at

2022-07-15 02:55:26.197142

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: agm005143490).

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 agm005143490
data_agm005143490
_cell_length_a     3.82830
_cell_length_b     12.08645
_cell_length_c     12.08645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.24657
_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 0.50000 0.20417 0.07821 1.00000
  Nd2 Nd 0.50000 0.79583 0.92179 1.00000
  Nd3 Nd 0.50000 0.07821 0.79583 1.00000
  Nd4 Nd 0.50000 0.70417 0.42179 1.00000
  Nd5 Nd 0.50000 0.92179 0.20417 1.00000
  Nd6 Nd 0.50000 0.29583 0.57821 1.00000
  Nd7 Nd 0.50000 0.57821 0.70417 1.00000
  Nd8 Nd 0.50000 0.42179 0.29583 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67333 0.17333 1.00000
  Tl2 Tl 0.00000 0.32667 0.82667 1.00000
  Tl3 Tl 0.00000 0.17333 0.32667 1.00000
  Tl4 Tl 0.00000 0.82667 0.67333 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.13104 0.63104 1.00000
  Rh2 Rh 0.00000 0.86896 0.36896 1.00000
  Rh3 Rh 0.00000 0.63104 0.86896 1.00000
  Rh4 Rh 0.00000 0.36896 0.13104 1.00000
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