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CaNd2MgCd4

Alexandria ALEX

Alex-ID: agm017342247 · Space group: R-3m (#166)

Basic Information

Formula
CaNd2MgCd4
Alex-ID
agm017342247
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.65
ų
Cell a
9.2063
Å
Cell b
9.2063
Å
Cell c
9.2063
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2MgCd4
Ca
1.00 · 12.5%
Nd
2.00 · 25.0%
Mg
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.3303
eV/atom
Corrected total energy
-19.4781
eV
Raw total energy
-19.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

CaNdCd2 NdMgCd2

Computed at

2025-03-29 13:24:28

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: agm017342247).

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 agm017342247
data_agm017342247
_cell_length_a     9.20629
_cell_length_b     9.20629
_cell_length_c     9.20629
_cell_angle_alpha  33.58222
_cell_angle_beta   33.58222
_cell_angle_gamma  33.58222
_cell_volume       212.65415
_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
  Nd1 Nd 0.24762 0.24762 0.24762 1.00000
  Nd2 Nd 0.75238 0.75238 0.75238 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62410 0.62410 0.62410 1.00000
  Cd2 Cd 0.12547 0.12547 0.12547 1.00000
  Cd3 Cd 0.87453 0.87453 0.87453 1.00000
  Cd4 Cd 0.37590 0.37590 0.37590 1.00000
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