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CaAc3Cd4

Alexandria ALEX

Alex-ID: agm014286765 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaAc3Cd4
Alex-ID
agm014286765
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.90
ų
Cell a
9.0248
Å
Cell b
9.0248
Å
Cell c
9.0248
Å
α angle
143.22
°
β angle
143.22
°
γ angle
53.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc3Cd4
Ca
1.00 · 12.5%
Ac
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-20.5241
eV
Raw total energy
-20.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.1024
Total magnetisation
-0.0067
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

AcCd CaAcCd2

Computed at

2024-12-04 23:55:36

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: agm014286765).

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 agm014286765
data_agm014286765
_cell_length_a     9.02480
_cell_length_b     9.02480
_cell_length_c     9.02480
_cell_angle_alpha  143.21968
_cell_angle_beta   143.21968
_cell_angle_gamma  52.99575
_cell_volume       261.89798
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.24596 0.24596 0.00000 1.00000
  Ac3 Ac 0.75404 0.75404 0.00000 1.00000
  Cd1 Cd 0.38004 0.88004 0.50000 1.00000
  Cd2 Cd 0.61996 0.11996 0.50000 1.00000
  Cd3 Cd 0.11996 0.61996 0.50000 1.00000
  Cd4 Cd 0.88004 0.38004 0.50000 1.00000
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