Navigation

HEAS Data Platform · Materials Science Database

Ca3Mg2Cd9

Alexandria ALEX

Alex-ID: agm005602106 · Space group: Immm (#71)

Basic Information

Formula
Ca3Mg2Cd9
Alex-ID
agm005602106
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.21
ų
Cell a
4.8402
Å
Cell b
9.1612
Å
Cell c
9.1612
Å
α angle
66.40
°
β angle
74.68
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg2Cd9
Ca
3.00 · 21.4%
Mg
2.00 · 14.3%
Cd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-20.9738
eV
Raw total energy
-20.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
5.8325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

CaCd2 CaCd3 Ca(MgCd2)2

Computed at

2023-06-14 07:18:49.011346

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: agm005602106).

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 agm005602106
data_agm005602106
_cell_length_a     4.84022
_cell_length_b     9.16124
_cell_length_c     9.16124
_cell_angle_alpha  66.39874
_cell_angle_beta   74.68245
_cell_angle_gamma  74.68245
_cell_volume       353.21455
_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
  Ca2 Ca 0.70968 0.29032 0.29032 1.00000
  Ca3 Ca 0.29032 0.70968 0.70968 1.00000
  Mg1 Mg 0.50000 0.31807 0.68193 1.00000
  Mg2 Mg 0.50000 0.68193 0.31807 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.66213 0.97884 0.69690 1.00000
  Cd3 Cd 0.33787 0.02116 0.30310 1.00000
  Cd4 Cd 0.66213 0.69690 0.97884 1.00000
  Cd5 Cd 0.33787 0.30310 0.02116 1.00000
  Cd6 Cd 0.86517 0.84679 0.42287 1.00000
  Cd7 Cd 0.13483 0.15321 0.57713 1.00000
  Cd8 Cd 0.86517 0.42287 0.84679 1.00000
  Cd9 Cd 0.13483 0.57713 0.15321 1.00000
Get direct link