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CaPm5Si3

Alexandria ALEX

Alex-ID: agm003563151 · Space group: P6_3/mcm (#193)

Basic Information

Formula
CaPm5Si3
Alex-ID
agm003563151
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
462.38
ų
Cell a
6.5096
Å
Cell b
9.0569
Å
Cell c
9.0563
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm5Si3
Ca
2.00 · 11.1%
Pm
10.00 · 55.6%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.4247
eV/atom
Corrected total energy
-91.6931
eV
Raw total energy
-91.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.5853
Total magnetisation
2.0058
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pm3Si2 Ca(PmSi)2 Pm

Computed at

2022-03-29 12:45:01.201158

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: agm003563151).

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 agm003563151
data_agm003563151
_cell_length_a     6.50958
_cell_length_b     9.05686
_cell_length_c     9.05629
_cell_angle_alpha  120.00209
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.38341
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.66666 0.33333 1.00000
  Pm2 Pm 0.50000 0.33334 0.66667 1.00000
  Pm3 Pm 0.00000 0.33334 0.66667 1.00000
  Pm4 Pm 0.50000 0.66666 0.33333 1.00000
  Pm5 Pm 0.75000 0.66956 0.66957 1.00000
  Pm6 Pm 0.75000 0.99999 0.33043 1.00000
  Pm7 Pm 0.75000 0.33041 0.00000 1.00000
  Pm8 Pm 0.25000 0.33044 0.33043 1.00000
  Pm9 Pm 0.25000 0.00001 0.66957 1.00000
  Pm10 Pm 0.25000 0.66959 0.00000 1.00000
  Si1 Si 0.75000 0.33720 0.33722 1.00000
  Si2 Si 0.75000 0.99998 0.66278 1.00000
  Si3 Si 0.75000 0.66276 0.00000 1.00000
  Si4 Si 0.25000 0.66280 0.66278 1.00000
  Si5 Si 0.25000 0.00002 0.33722 1.00000
  Si6 Si 0.25000 0.33724 0.00000 1.00000
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