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Pm4Mg3Cd

Alexandria ALEX

Alex-ID: agm047661122 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm4Mg3Cd
Alex-ID
agm047661122
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.69
ų
Cell a
9.4411
Å
Cell b
9.4411
Å
Cell c
9.4411
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Mg3Cd
Pm
4.00 · 50.0%
Mg
3.00 · 37.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.1559
eV/atom
Corrected total energy
-25.9568
eV
Raw total energy
-25.9568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.4437
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Pm4Mg3Cd

Computed at

2024-10-14 07:33:50.916585

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: agm047661122).

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 agm047661122
data_agm047661122
_cell_length_a     9.44105
_cell_length_b     9.44105
_cell_length_c     9.44105
_cell_angle_alpha  33.52986
_cell_angle_beta   33.52986
_cell_angle_gamma  33.52986
_cell_volume       228.69014
_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
  Pm1 Pm 0.37548 0.37548 0.37548 1.00000
  Pm2 Pm 0.87455 0.87455 0.87455 1.00000
  Pm3 Pm 0.12545 0.12545 0.12545 1.00000
  Pm4 Pm 0.62452 0.62452 0.62452 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.74811 0.74811 0.74811 1.00000
  Mg3 Mg 0.25189 0.25189 0.25189 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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