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Ca2AcCd6

Alexandria ALEX

Alex-ID: agm005605050 · Space group: Immm (#71)

Basic Information

Formula
Ca2AcCd6
Alex-ID
agm005605050
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.63
ų
Cell a
3.6810
Å
Cell b
9.0307
Å
Cell c
9.0307
Å
α angle
58.79
°
β angle
78.24
°
γ angle
78.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcCd6
Ca
2.00 · 22.2%
Ac
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.2642
eV/atom
Corrected total energy
-16.0315
eV
Raw total energy
-16.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

CaCd2 AcCd2

Computed at

2023-07-06 12:37:08.521146

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: agm005605050).

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 agm005605050
data_agm005605050
_cell_length_a     3.68104
_cell_length_b     9.03067
_cell_length_c     9.03067
_cell_angle_alpha  58.79207
_cell_angle_beta   78.24054
_cell_angle_gamma  78.24054
_cell_volume       249.63494
_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 0.85355 0.64646 0.64646 1.00000
  Ca2 Ca 0.14645 0.35355 0.35355 1.00000
  Ac1 Ac 0.00000 1.00000 1.00000 1.00000
  Cd1 Cd 0.67383 0.00386 0.64848 1.00000
  Cd2 Cd 0.32618 0.99614 0.35151 1.00000
  Cd3 Cd 0.32618 0.35151 0.99614 1.00000
  Cd4 Cd 0.50000 0.66705 0.33295 1.00000
  Cd5 Cd 0.50000 0.33295 0.66705 1.00000
  Cd6 Cd 0.67383 0.64848 0.00386 1.00000
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