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NdTl(H3Au)2

Alexandria ALEX

Alex-ID: agm007676685 · Space group: C2 (#5)

Basic Information

Formula
NdTl(H3Au)2
Alex-ID
agm007676685
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
138.28
ų
Cell a
4.8241
Å
Cell b
4.6709
Å
Cell c
7.6696
Å
α angle
72.28
°
β angle
94.92
°
γ angle
61.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl(H3Au)2
Nd
1.00 · 10.0%
Tl
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.1758
eV/atom
Corrected total energy
-34.8901
eV
Raw total energy
-34.8901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4508
eV
DOS at Fermi level
0.5556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2152_spg5

Decomposition

NdH3 TlH3 Nd14Au51 H6Au

Computed at

2025-05-27 04:09:55

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: agm007676685).

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 agm007676685
data_agm007676685
_cell_length_a     4.82414
_cell_length_b     4.67094
_cell_length_c     7.66961
_cell_angle_alpha  72.27690
_cell_angle_beta   94.91687
_cell_angle_gamma  61.03595
_cell_volume       138.27895
_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 0.99946 0.06880 0.99982 1.00000
  Tl1 Tl 0.50108 0.57620 0.49962 1.00000
  H1 H 0.93448 0.66726 0.81343 1.00000
  H2 H 0.11023 0.10109 0.68388 1.00000
  H3 H 0.89023 0.89601 0.31578 1.00000
  H4 H 0.06588 0.41374 0.18764 1.00000
  H5 H 0.45907 0.14143 0.92867 1.00000
  H6 H 0.53947 0.52942 0.07126 1.00000
  Au1 Au 0.52206 0.90944 0.76525 1.00000
  Au2 Au 0.47803 0.19661 0.23465 1.00000
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