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Ca4AcNd2

Alexandria ALEX

Alex-ID: agm012989596 · Space group: R-3m (#166)

Basic Information

Formula
Ca4AcNd2
Alex-ID
agm012989596
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.86
ų
Cell a
22.0107
Å
Cell b
22.0107
Å
Cell c
22.0107
Å
α angle
10.08
°
β angle
10.08
°
γ angle
10.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AcNd2
Ca
4.00 · 57.1%
Ac
1.00 · 14.3%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-21.3310
eV
Raw total energy
-21.3310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
10.3764
Total magnetisation
-0.5675
μB

Additional Information

Prototype ID

AB2C4_2925_spg166

Decomposition

Ca Ac Nd

Computed at

2025-06-08 14:26:07

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: agm012989596).

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 agm012989596
data_agm012989596
_cell_length_a     22.01066
_cell_length_b     22.01066
_cell_length_c     22.01066
_cell_angle_alpha  10.08428
_cell_angle_beta   10.08428
_cell_angle_gamma  10.08428
_cell_volume       283.86022
_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 0.61659 0.61659 0.61659 1.00000
  Ca2 Ca 0.90126 0.90126 0.90126 1.00000
  Ca3 Ca 0.38341 0.38341 0.38341 1.00000
  Ca4 Ca 0.09874 0.09874 0.09874 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.81229 0.81229 0.81229 1.00000
  Nd2 Nd 0.18771 0.18771 0.18771 1.00000
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