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CaAc(NdHg2)2

Alexandria ALEX

Alex-ID: agm004809529 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaAc(NdHg2)2
Alex-ID
agm004809529
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.43
ų
Cell a
5.4432
Å
Cell b
5.4432
Å
Cell c
9.6618
Å
α angle
73.64
°
β angle
73.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(NdHg2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Nd
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.4634
eV/atom
Corrected total energy
-20.8059
eV
Raw total energy
-20.8059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9030
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

CaNd2Hg3 CaAc2Hg3 NdHg

Computed at

2022-07-18 01:27:54.801190

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: agm004809529).

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 agm004809529
data_agm004809529
_cell_length_a     5.44318
_cell_length_b     5.44318
_cell_length_c     9.66179
_cell_angle_alpha  73.63915
_cell_angle_beta   73.63915
_cell_angle_gamma  60.00000
_cell_volume       234.42945
_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 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.75470 0.75470 0.73590 1.00000
  Nd2 Nd 0.24530 0.24530 0.26410 1.00000
  Hg1 Hg 0.38043 0.38043 0.85871 1.00000
  Hg2 Hg 0.87321 0.87321 0.38037 1.00000
  Hg3 Hg 0.12679 0.12679 0.61963 1.00000
  Hg4 Hg 0.61957 0.61957 0.14129 1.00000
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