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SrCaPm

Alexandria ALEX

Alex-ID: agm005659855 · Space group: C2/m (#12)

Basic Information

Formula
SrCaPm
Alex-ID
agm005659855
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.42
ų
Cell a
7.1528
Å
Cell b
4.0326
Å
Cell c
13.7953
Å
α angle
81.58
°
β angle
131.46
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaPm
Sr
2.00 · 33.3%
Ca
2.00 · 33.3%
Pm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-16.3670
eV
Raw total energy
-16.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.5741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_669_spg12

Decomposition

Sr Ca Pm

Computed at

2023-06-17 03:56:00.390294

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: agm005659855).

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 agm005659855
data_agm005659855
_cell_length_a     7.15282
_cell_length_b     4.03260
_cell_length_c     13.79534
_cell_angle_alpha  81.58258
_cell_angle_beta   131.45860
_cell_angle_gamma  73.58610
_cell_volume       253.42264
_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 0.65830 0.61259 0.30182 1.00000
  Sr2 Sr 0.57683 0.02721 0.55209 1.00000
  Ca1 Ca 0.30682 0.59978 0.67889 1.00000
  Ca2 Ca 0.92826 0.04006 0.17498 1.00000
  Pm1 Pm 0.27776 0.00650 0.89369 1.00000
  Pm2 Pm 0.95738 0.63330 0.96022 1.00000
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