Navigation

HEAS Data Platform · Materials Science Database

NdThCoHg

Alexandria ALEX

Alex-ID: agm005201833 · Space group: R3m (#160)

Basic Information

Formula
NdThCoHg
Alex-ID
agm005201833
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.12
ų
Cell a
3.9700
Å
Cell b
3.9781
Å
Cell c
8.2299
Å
α angle
90.02
°
β angle
103.98
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdThCoHg
Nd
1.00 · 25.0%
Th
1.00 · 25.0%
Co
1.00 · 25.0%
Hg
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-20.5998
eV
Raw total energy
-20.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
3.5925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

ThCo NdHg

Computed at

2022-07-10 10:59:55.396410

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: agm005201833).

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 agm005201833
data_agm005201833
_cell_length_a     3.96996
_cell_length_b     3.97810
_cell_length_c     8.22986
_cell_angle_alpha  90.01714
_cell_angle_beta   103.98387
_cell_angle_gamma  119.96994
_cell_volume       108.11925
_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 0.50480 0.15024 0.67046 1.00000
  Th1 Th 0.09381 0.94496 0.05428 1.00000
  Co1 Co 0.31289 0.55425 0.88227 1.00000
  Hg1 Hg 0.96639 0.38135 0.36264 1.00000
Get direct link