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Pm4MgCd2

Alexandria ALEX

Alex-ID: agm005991663 · Space group: R-3m (#166)

Basic Information

Formula
Pm4MgCd2
Alex-ID
agm005991663
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.18
ų
Cell a
5.3685
Å
Cell b
5.3685
Å
Cell c
9.0483
Å
α angle
72.74
°
β angle
72.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4MgCd2
Pm
4.00 · 57.1%
Mg
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-23.1780
eV
Raw total energy
-23.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
9.3175
Total magnetisation
0.9449
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Pm3MgCd2 Pm4Mg3Cd Pm2Cd

Computed at

2023-10-13 19:22:08

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: agm005991663).

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 agm005991663
data_agm005991663
_cell_length_a     5.36851
_cell_length_b     5.36851
_cell_length_c     9.04834
_cell_angle_alpha  72.74307
_cell_angle_beta   72.74307
_cell_angle_gamma  60.00001
_cell_volume       212.17974
_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 0.86789 0.86789 0.39632 1.00000
  Pm2 Pm 0.13211 0.13211 0.60368 1.00000
  Pm3 Pm 0.61291 0.61291 0.16127 1.00000
  Pm4 Pm 0.38709 0.38709 0.83873 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74035 0.74035 0.77896 1.00000
  Cd2 Cd 0.25965 0.25965 0.22104 1.00000
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