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Pm3SmCd4

Alexandria ALEX

Alex-ID: agm048429660 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm3SmCd4
Alex-ID
agm048429660
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
224.39
ų
Cell a
3.8276
Å
Cell b
3.8276
Å
Cell c
15.3164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmCd4
Pm
3.00 · 37.5%
Sm
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-25.1773
eV
Raw total energy
-25.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.3792
Total magnetisation
1.6659
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PmSmCd2 PmCd

Computed at

2024-11-09 14:36:12.881917

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: agm048429660).

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 agm048429660
data_agm048429660
_cell_length_a     3.82757
_cell_length_b     3.82757
_cell_length_c     15.31641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.38979
_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 0.50000 0.50000 0.24930 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.75070 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.87638 1.00000
  Cd2 Cd 0.00000 0.00000 0.12362 1.00000
  Cd3 Cd 0.00000 0.00000 0.37487 1.00000
  Cd4 Cd 0.00000 0.00000 0.62513 1.00000
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