Navigation

HEAS Data Platform · Materials Science Database

Cs2MgCd3

Alexandria ALEX

Alex-ID: agm005601760 · Space group: Pmma (#51)

Basic Information

Formula
Cs2MgCd3
Alex-ID
agm005601760
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
472.81
ų
Cell a
6.4638
Å
Cell b
7.4080
Å
Cell c
9.8742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgCd3
Cs
4.00 · 33.3%
Mg
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-12.0840
eV
Raw total energy
-12.0840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.9298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_127_spg51

Decomposition

Cs3Cd2 Cs3Cd8 MgCd

Computed at

2023-08-22 15:47:49.393111

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: agm005601760).

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 agm005601760
data_agm005601760
_cell_length_a     6.46378
_cell_length_b     7.40802
_cell_length_c     9.87419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.81435
_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
  Cs1 Cs 0.25000 0.50000 0.14772 1.00000
  Cs2 Cs 0.25000 0.00000 0.38269 1.00000
  Cs3 Cs 0.75000 0.00000 0.61731 1.00000
  Cs4 Cs 0.75000 0.50000 0.85228 1.00000
  Mg1 Mg 0.75000 0.50000 0.42285 1.00000
  Mg2 Mg 0.25000 0.50000 0.57715 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.75000 0.20986 0.21488 1.00000
  Cd4 Cd 0.75000 0.79014 0.21488 1.00000
  Cd5 Cd 0.25000 0.20986 0.78512 1.00000
  Cd6 Cd 0.25000 0.79014 0.78512 1.00000
Get direct link