Navigation

HEAS Data Platform · Materials Science Database

Ca2NdHg2

Alexandria ALEX

Alex-ID: agm003399996 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2NdHg2
Alex-ID
agm003399996
Elements
3
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
315.93
ų
Cell a
5.2731
Å
Cell b
6.5423
Å
Cell c
9.1578
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NdHg2
Ca
4.00 · 40.0%
Nd
2.00 · 20.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.3558
eV/atom
Corrected total energy
-22.5549
eV
Raw total energy
-22.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1763
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1006_spg164

Decomposition

Ca2NdHg3 Ca3Hg2 Nd

Computed at

2022-02-09 20:46:52.390127

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: agm003399996).

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 agm003399996
data_agm003399996
_cell_length_a     5.27313
_cell_length_b     6.54232
_cell_length_c     9.15779
_cell_angle_alpha  89.96130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.92938
_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 0.25000 0.84347 0.91590 1.00000
  Ca2 Ca 0.75000 0.15653 0.08410 1.00000
  Ca3 Ca 0.25000 0.15701 0.58298 1.00000
  Ca4 Ca 0.75000 0.84299 0.41702 1.00000
  Nd1 Nd 0.25000 0.50084 0.24982 1.00000
  Nd2 Nd 0.75000 0.49916 0.75018 1.00000
  Hg1 Hg 0.25000 0.66189 0.58335 1.00000
  Hg2 Hg 0.75000 0.33811 0.41665 1.00000
  Hg3 Hg 0.25000 0.33759 0.91699 1.00000
  Hg4 Hg 0.75000 0.66241 0.08301 1.00000
Get direct link