Nd(ThHg2)3

Alexandria ALEX

Alex-ID: agm006090989 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Nd(ThHg2)3

Alex-ID

agm006090989

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

540.40

Å³

Cell a

5.0107

Cell b

9.9577

Cell c

10.9918

α angle

99.82

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(ThHg2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0536

eV/atom

Formation energy

-0.2147

eV/atom

Corrected total energy

-62.7038

Raw total energy

-62.7037

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.8413

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_387_spg11

Decomposition

NdHg2 ThHg ThHg2

Computed at

2023-09-18 17:43:19

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: agm006090989).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006090989
data_agm006090989
_cell_length_a     5.01074
_cell_length_b     9.95773
_cell_length_c     10.99176
_cell_angle_alpha  99.82349
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.39865
_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 0.25000 0.94310 0.61910 1.00000
  Nd2 Nd 0.75000 0.05690 0.38090 1.00000
  Th1 Th 0.25000 0.53015 0.39507 1.00000
  Th2 Th 0.75000 0.46985 0.60493 1.00000
  Th3 Th 0.25000 0.35262 0.78918 1.00000
  Th4 Th 0.75000 0.64738 0.21082 1.00000
  Th5 Th 0.25000 0.76262 0.00516 1.00000
  Th6 Th 0.75000 0.23738 0.99484 1.00000
  Hg1 Hg 0.25000 0.44828 0.08892 1.00000
  Hg2 Hg 0.75000 0.55172 0.91108 1.00000
  Hg3 Hg 0.25000 0.14925 0.19858 1.00000
  Hg4 Hg 0.75000 0.85075 0.80142 1.00000
  Hg5 Hg 0.25000 0.65851 0.70940 1.00000
  Hg6 Hg 0.75000 0.34149 0.29060 1.00000
  Hg7 Hg 0.25000 0.23858 0.50008 1.00000
  Hg8 Hg 0.75000 0.76142 0.49992 1.00000
  Hg9 Hg 0.25000 0.84927 0.31714 1.00000
  Hg10 Hg 0.75000 0.15073 0.68286 1.00000
  Hg11 Hg 0.25000 0.05091 0.90339 1.00000
  Hg12 Hg 0.75000 0.94909 0.09661 1.00000

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