Navigation

HEAS Data Platform · Materials Science Database

Ca8NdHg4

Alexandria ALEX

Alex-ID: agm097367473 · Space group: Pm (#6)

Basic Information

Formula
Ca8NdHg4
Alex-ID
agm097367473
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
446.46
ų
Cell a
4.0257
Å
Cell b
10.8811
Å
Cell c
11.2846
Å
α angle
64.58
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8NdHg4
Ca
8.00 · 61.5%
Nd
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.2707
eV/atom
Corrected total energy
-25.7512
eV
Raw total energy
-25.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_905_spg1

Decomposition

Ca2Hg Nd

Computed at

2025-06-02 14:25:48

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: agm097367473).

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 agm097367473
data_agm097367473
_cell_length_a     4.02565
_cell_length_b     10.88111
_cell_length_c     11.28462
_cell_angle_alpha  64.58386
_cell_angle_beta   89.99924
_cell_angle_gamma  89.99350
_cell_volume       446.46496
_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
  Ca1 Ca 0.61548 0.16995 0.29183 1.00000
  Ca2 Ca 0.61544 0.58433 0.06440 1.00000
  Ca3 Ca 0.61533 0.50567 0.65822 1.00000
  Ca4 Ca 0.11472 0.15256 0.76285 1.00000
  Ca5 Ca 0.11549 0.82891 0.42808 1.00000
  Ca6 Ca 0.11570 0.41525 0.39701 1.00000
  Ca7 Ca 0.11528 0.30904 0.98546 1.00000
  Ca8 Ca 0.61537 0.86758 0.71618 1.00000
  Nd1 Nd 0.61523 0.96013 0.09027 1.00000
  Hg1 Hg 0.11536 0.83842 0.95315 1.00000
  Hg2 Hg 0.11543 0.62024 0.80697 1.00000
  Hg3 Hg 0.61567 0.66204 0.32663 1.00000
  Hg4 Hg 0.11551 0.08589 0.51895 1.00000
Get direct link