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Ca12Ac6Nd

Alexandria ALEX

Alex-ID: agm006118860 · Space group: R-3m (#166)

Basic Information

Formula
Ca12Ac6Nd
Alex-ID
agm006118860
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
827.56
ų
Cell a
9.5766
Å
Cell b
9.5766
Å
Cell c
9.5766
Å
α angle
100.52
°
β angle
100.52
°
γ angle
100.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12Ac6Nd
Ca
12.00 · 63.2%
Ac
6.00 · 31.6%
Nd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-51.1620
eV
Raw total energy
-51.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Ca Ac Nd

Computed at

2023-08-25 13:33:36.428628

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: agm006118860).

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 agm006118860
data_agm006118860
_cell_length_a     9.57661
_cell_length_b     9.57661
_cell_length_c     9.57661
_cell_angle_alpha  100.51970
_cell_angle_beta   100.51970
_cell_angle_gamma  100.51971
_cell_volume       827.56219
_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 0.59712 0.17783 0.59721 1.00000
  Ca2 Ca 0.17783 0.59721 0.59712 1.00000
  Ca3 Ca 0.59721 0.59712 0.17783 1.00000
  Ca4 Ca 0.40288 0.82217 0.40279 1.00000
  Ca5 Ca 0.82217 0.40279 0.40288 1.00000
  Ca6 Ca 0.40279 0.40288 0.82217 1.00000
  Ca7 Ca 0.25917 0.00003 0.74083 1.00000
  Ca8 Ca 0.25917 0.74083 0.99997 1.00000
  Ca9 Ca 0.99997 0.25917 0.74083 1.00000
  Ca10 Ca 0.74083 0.99997 0.25917 1.00000
  Ca11 Ca 0.74083 0.25917 0.00003 1.00000
  Ca12 Ca 0.00003 0.74083 0.25917 1.00000
  Ac1 Ac 0.15193 0.15195 0.41011 1.00000
  Ac2 Ac 0.84805 0.58989 0.84807 1.00000
  Ac3 Ac 0.58989 0.84807 0.84805 1.00000
  Ac4 Ac 0.84807 0.84805 0.58989 1.00000
  Ac5 Ac 0.15195 0.41011 0.15193 1.00000
  Ac6 Ac 0.41011 0.15193 0.15195 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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