Navigation

HEAS Data Platform · Materials Science Database

SrPmCd4

Alexandria ALEX

Alex-ID: agm014172014 · Space group: Immm (#71)

Basic Information

Formula
SrPmCd4
Alex-ID
agm014172014
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.88
ų
Cell a
6.3167
Å
Cell b
6.3167
Å
Cell c
6.3167
Å
α angle
133.25
°
β angle
105.94
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPmCd4
Sr
1.00 · 16.7%
Pm
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.3130
eV/atom
Corrected total energy
-12.0122
eV
Raw total energy
-12.0122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_687_spg12

Decomposition

SrPmCd4

Computed at

2025-04-14 13:12:49

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: agm014172014).

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 agm014172014
data_agm014172014
_cell_length_a     6.31671
_cell_length_b     6.31671
_cell_length_c     6.31671
_cell_angle_alpha  133.24700
_cell_angle_beta   105.93521
_cell_angle_gamma  92.30993
_cell_volume       166.88365
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.06795 0.83336 0.23459 1.00000
  Cd2 Cd 0.93205 0.16664 0.76541 1.00000
  Cd3 Cd 0.59877 0.83336 0.76541 1.00000
  Cd4 Cd 0.40123 0.16664 0.23459 1.00000
Get direct link