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Pm2Mg12Cd5

Alexandria ALEX

Alex-ID: agm005677372 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2Mg12Cd5
Alex-ID
agm005677372
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
445.49
ų
Cell a
7.7017
Å
Cell b
7.7017
Å
Cell c
7.7017
Å
α angle
82.30
°
β angle
82.30
°
γ angle
82.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Mg12Cd5
Pm
2.00 · 10.5%
Mg
12.00 · 63.2%
Cd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.1289
eV/atom
Corrected total energy
-35.7040
eV
Raw total energy
-35.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Mg3Cd PmMgCd2 Mg

Computed at

2023-06-25 22:52:11.250020

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: agm005677372).

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 agm005677372
data_agm005677372
_cell_length_a     7.70170
_cell_length_b     7.70170
_cell_length_c     7.70170
_cell_angle_alpha  82.30005
_cell_angle_beta   82.30005
_cell_angle_gamma  82.30005
_cell_volume       445.49112
_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 0.67126 0.67126 0.67126 1.00000
  Pm2 Pm 0.32874 0.32874 0.32874 1.00000
  Mg1 Mg 0.30270 0.69730 0.00000 1.00000
  Mg2 Mg 0.69730 0.00000 0.30270 1.00000
  Mg3 Mg 1.00000 0.30270 0.69730 1.00000
  Mg4 Mg 0.69730 0.30270 1.00000 1.00000
  Mg5 Mg 0.30270 1.00000 0.69730 1.00000
  Mg6 Mg 0.00000 0.69730 0.30270 1.00000
  Mg7 Mg 0.35060 0.35060 0.84132 1.00000
  Mg8 Mg 0.35060 0.84132 0.35060 1.00000
  Mg9 Mg 0.84132 0.35060 0.35060 1.00000
  Mg10 Mg 0.64940 0.15868 0.64940 1.00000
  Mg11 Mg 0.64940 0.64940 0.15868 1.00000
  Mg12 Mg 0.15868 0.64940 0.64940 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.90231 0.90231 0.90231 1.00000
  Cd5 Cd 0.09769 0.09769 0.09769 1.00000
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