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Ca2Ac6Nd

Alexandria ALEX

Alex-ID: agm005651707 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Ac6Nd
Alex-ID
agm005651707
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
412.39
ų
Cell a
5.8541
Å
Cell b
9.3064
Å
Cell c
9.3064
Å
α angle
54.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac6Nd
Ca
2.00 · 22.2%
Ac
6.00 · 66.7%
Nd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2952
eV/atom
Formation energy
0.2952
eV/atom
Corrected total energy
-30.7699
eV
Raw total energy
-30.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6853
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

Ca Ac Nd

Computed at

2023-07-06 13:12:01.801170

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: agm005651707).

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 agm005651707
data_agm005651707
_cell_length_a     5.85408
_cell_length_b     9.30645
_cell_length_c     9.30645
_cell_angle_alpha  54.42466
_cell_angle_beta   89.99811
_cell_angle_gamma  89.99813
_cell_volume       412.38669
_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 0.50002 0.22016 0.22016 1.00000
  Ca2 Ca 0.49998 0.77984 0.77984 1.00000
  Ac1 Ac 0.00001 0.56810 0.14724 1.00000
  Ac2 Ac 0.99999 0.85276 0.43190 1.00000
  Ac3 Ac 0.99999 0.43190 0.85276 1.00000
  Ac4 Ac 0.50000 0.73834 0.26166 1.00000
  Ac5 Ac 0.00001 0.14724 0.56810 1.00000
  Ac6 Ac 0.50000 0.26166 0.73834 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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