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Ca6Nd

Alexandria ALEX

Alex-ID: agm044339198 · Space group: R-3m (#166)

Basic Information

Formula
Ca6Nd
Alex-ID
agm044339198
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.64
ų
Cell a
22.2557
Å
Cell b
22.2557
Å
Cell c
22.2557
Å
α angle
9.91
°
β angle
9.91
°
γ angle
9.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Nd
Ca
6.00 · 85.7%
Nd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-16.5441
eV
Raw total energy
-16.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
10.2820
Total magnetisation
0.4739
μB

Additional Information

Prototype ID

AB6_689_spg164

Decomposition

Nd Ca

Computed at

2025-06-08 17:55:02

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: agm044339198).

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 agm044339198
data_agm044339198
_cell_length_a     22.25567
_cell_length_b     22.25567
_cell_length_c     22.25567
_cell_angle_alpha  9.91304
_cell_angle_beta   9.91304
_cell_angle_gamma  9.91304
_cell_volume       283.63836
_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 0.85733 0.85733 0.85733 1.00000
  Ca2 Ca 0.71339 0.71339 0.71339 1.00000
  Ca3 Ca 0.28661 0.28661 0.28661 1.00000
  Ca4 Ca 0.14267 0.14267 0.14267 1.00000
  Ca5 Ca 0.57182 0.57182 0.57182 1.00000
  Ca6 Ca 0.42818 0.42818 0.42818 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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