Navigation

HEAS Data Platform · Materials Science Database

Pm3(SmCd)4

Alexandria ALEX

Alex-ID: agm003378030 · Space group: Immm (#71)

Basic Information

Formula
Pm3(SmCd)4
Alex-ID
agm003378030
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
336.44
ų
Cell a
5.3911
Å
Cell b
7.0530
Å
Cell c
9.8992
Å
α angle
110.87
°
β angle
105.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmCd)4
Pm
3.00 · 27.3%
Sm
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-37.8369
eV
Raw total energy
-37.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Sm2Cd PmSmCd PmSmCd2

Computed at

2022-02-09 01:57:29.841991

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: agm003378030).

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 agm003378030
data_agm003378030
_cell_length_a     5.39106
_cell_length_b     7.05304
_cell_length_c     9.89917
_cell_angle_alpha  110.86971
_cell_angle_beta   105.80110
_cell_angle_gamma  90.00000
_cell_volume       336.43967
_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 0.10042 0.10042 0.20085 1.00000
  Pm2 Pm 0.89958 0.89958 0.79915 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.31907 0.08259 0.63814 1.00000
  Sm2 Sm 0.68093 0.44445 0.36186 1.00000
  Sm3 Sm 0.68093 0.91741 0.36186 1.00000
  Sm4 Sm 0.31907 0.55555 0.63814 1.00000
  Cd1 Cd 0.17400 0.67400 0.34800 1.00000
  Cd2 Cd 0.82600 0.32600 0.65200 1.00000
  Cd3 Cd 0.50000 0.79243 0.00000 1.00000
  Cd4 Cd 0.50000 0.20757 1.00000 1.00000
Get direct link