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Ba2Nd3Hg2

Alexandria ALEX

Alex-ID: agm009339604 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Nd3Hg2
Alex-ID
agm009339604
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.31
ų
Cell a
9.1995
Å
Cell b
9.1995
Å
Cell c
9.1995
Å
α angle
37.14
°
β angle
37.14
°
γ angle
37.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd3Hg2
Ba
2.00 · 28.6%
Nd
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2110
eV/atom
Formation energy
-0.0730
eV/atom
Corrected total energy
-19.3954
eV
Raw total energy
-19.3954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Nd2Hg Ba2Hg Nd

Computed at

2024-06-28 17:03:46.471540

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: agm009339604).

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 agm009339604
data_agm009339604
_cell_length_a     9.19948
_cell_length_b     9.19948
_cell_length_c     9.19948
_cell_angle_alpha  37.13548
_cell_angle_beta   37.13548
_cell_angle_gamma  37.13548
_cell_volume       254.30561
_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
  Ba1 Ba 0.57858 0.57858 0.57858 1.00000
  Ba2 Ba 0.42142 0.42142 0.42142 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.83770 0.83770 0.83770 1.00000
  Nd3 Nd 0.16230 0.16230 0.16230 1.00000
  Hg1 Hg 0.71358 0.71358 0.71358 1.00000
  Hg2 Hg 0.28642 0.28642 0.28642 1.00000
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