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Ca(Nd3Hg)2

Alexandria ALEX

Alex-ID: agm005740488 · Space group: C2/m (#12)

Basic Information

Formula
Ca(Nd3Hg)2
Alex-ID
agm005740488
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.19
ų
Cell a
3.7813
Å
Cell b
6.8782
Å
Cell c
12.0715
Å
α angle
75.71
°
β angle
80.99
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Nd3Hg)2
Ca
1.00 · 11.1%
Nd
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-33.1470
eV
Raw total energy
-33.1470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
9.2538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

CaNdHg2 Nd

Computed at

2023-07-06 14:15:25.193090

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: agm005740488).

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 agm005740488
data_agm005740488
_cell_length_a     3.78126
_cell_length_b     6.87817
_cell_length_c     12.07147
_cell_angle_alpha  75.71057
_cell_angle_beta   80.98924
_cell_angle_gamma  74.04548
_cell_volume       291.19342
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.69332 0.48617 0.12718 1.00000
  Nd2 Nd 0.30668 0.51383 0.87282 1.00000
  Nd3 Nd 0.30789 0.79473 0.58949 1.00000
  Nd4 Nd 0.98244 0.69581 0.33931 1.00000
  Nd5 Nd 0.01756 0.30419 0.66069 1.00000
  Nd6 Nd 0.69211 0.20527 0.41051 1.00000
  Hg1 Hg 0.36178 0.07288 0.20357 1.00000
  Hg2 Hg 0.63822 0.92712 0.79643 1.00000
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