Navigation

HEAS Data Platform · Materials Science Database

Pm2SmCd3

Alexandria ALEX

Alex-ID: agm015489783 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2SmCd3
Alex-ID
agm015489783
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.82
ų
Cell a
8.6242
Å
Cell b
8.6242
Å
Cell c
7.5199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmCd3
Pm
4.00 · 33.3%
Sm
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3151
eV/atom
Corrected total energy
-37.7715
eV
Raw total energy
-37.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
14.1978
Total magnetisation
2.5456
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

PmSmCd2 PmCd

Computed at

2024-11-01 16:14:27.375078

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: agm015489783).

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 agm015489783
data_agm015489783
_cell_length_a     8.62423
_cell_length_b     8.62423
_cell_length_c     7.51994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10046
_cell_volume       335.81978
_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 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.83357 0.16643 0.00000 1.00000
  Pm4 Pm 0.16643 0.83357 0.00000 1.00000
  Sm1 Sm 0.83330 0.16670 0.50000 1.00000
  Sm2 Sm 0.16670 0.83330 0.50000 1.00000
  Cd1 Cd 0.33287 0.66713 0.25166 1.00000
  Cd2 Cd 0.00000 0.00000 0.74885 1.00000
  Cd3 Cd 0.66713 0.33287 0.74834 1.00000
  Cd4 Cd 0.33287 0.66713 0.74834 1.00000
  Cd5 Cd 0.66713 0.33287 0.25166 1.00000
  Cd6 Cd 0.00000 0.00000 0.25115 1.00000
Get direct link