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Pm4MgCd3

Alexandria ALEX

Alex-ID: agm013036346 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4MgCd3
Alex-ID
agm013036346
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.82
ų
Cell a
8.5966
Å
Cell b
8.5966
Å
Cell c
8.5966
Å
α angle
143.27
°
β angle
143.27
°
γ angle
52.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4MgCd3
Pm
4.00 · 50.0%
Mg
1.00 · 12.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-25.4663
eV
Raw total energy
-25.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.7668
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pm3MgCd2 PmCd

Computed at

2024-11-02 01:41:59.992799

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: agm013036346).

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 agm013036346
data_agm013036346
_cell_length_a     8.59665
_cell_length_b     8.59665
_cell_length_c     8.59665
_cell_angle_alpha  143.27233
_cell_angle_beta   143.27233
_cell_angle_gamma  52.91682
_cell_volume       225.81606
_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 0.37457 0.87457 0.50000 1.00000
  Pm2 Pm 0.62543 0.12543 0.50000 1.00000
  Pm3 Pm 0.12543 0.62543 0.50000 1.00000
  Pm4 Pm 0.87457 0.37457 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.74860 0.74860 0.00000 1.00000
  Cd3 Cd 0.25140 0.25140 0.00000 1.00000
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