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CaEr3Cd4

Alexandria ALEX

Alex-ID: agm017678772 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaEr3Cd4
Alex-ID
agm017678772
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.43
ų
Cell a
8.3166
Å
Cell b
8.3166
Å
Cell c
8.3166
Å
α angle
142.85
°
β angle
142.85
°
γ angle
53.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr3Cd4
Ca
1.00 · 12.5%
Er
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.3221
eV/atom
Corrected total energy
-21.9615
eV
Raw total energy
-21.9615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6887
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CaEr3Cd4

Computed at

2025-01-17 18:15:43

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: agm017678772).

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 agm017678772
data_agm017678772
_cell_length_a     8.31663
_cell_length_b     8.31663
_cell_length_c     8.31663
_cell_angle_alpha  142.85119
_cell_angle_beta   142.85119
_cell_angle_gamma  53.54868
_cell_volume       208.43345
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.75253 0.75253 0.00000 1.00000
  Er3 Er 0.24747 0.24747 0.00000 1.00000
  Cd1 Cd 0.87219 0.37219 0.50000 1.00000
  Cd2 Cd 0.12781 0.62781 0.50000 1.00000
  Cd3 Cd 0.62781 0.12781 0.50000 1.00000
  Cd4 Cd 0.37219 0.87219 0.50000 1.00000
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