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AcCeCd4

Alexandria ALEX

Alex-ID: agm005777949 · Space group: Immm (#71)

Basic Information

Formula
AcCeCd4
Alex-ID
agm005777949
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.18
ų
Cell a
5.1261
Å
Cell b
6.2877
Å
Cell c
6.2878
Å
α angle
70.00
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeCd4
Ac
1.00 · 16.7%
Ce
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2674
eV/atom
Corrected total energy
-15.3409
eV
Raw total energy
-15.3409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.4387
Total magnetisation
1.3245
μB

Additional Information

Prototype ID

ABC4_1196_spg71

Decomposition

AcCd2 CeCd2

Computed at

2023-07-27 18:54:31.680458

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: agm005777949).

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 agm005777949
data_agm005777949
_cell_length_a     5.12606
_cell_length_b     6.28770
_cell_length_c     6.28778
_cell_angle_alpha  69.99607
_cell_angle_beta   65.94453
_cell_angle_gamma  65.94422
_cell_volume       165.18456
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.66634 0.56855 0.59877 1.00000
  Cd2 Cd 0.33366 0.43145 0.40123 1.00000
  Cd3 Cd 0.33364 0.90151 0.93120 1.00000
  Cd4 Cd 0.66636 0.09849 0.06880 1.00000
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