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Ca3Pm3Si4

Alexandria ALEX

Alex-ID: agm005684547 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Pm3Si4
Alex-ID
agm005684547
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
257.24
ų
Cell a
4.3611
Å
Cell b
7.6803
Å
Cell c
7.6803
Å
α angle
90.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm3Si4
Ca
3.00 · 30.0%
Pm
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.5978
eV/atom
Corrected total energy
-47.9280
eV
Raw total energy
-47.9280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ca(PmSi)2 Ca2Si PmSi

Computed at

2023-06-30 12:25:49.788531

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: agm005684547).

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 agm005684547
data_agm005684547
_cell_length_a     4.36105
_cell_length_b     7.68030
_cell_length_c     7.68030
_cell_angle_alpha  90.46879
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.23707
_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 0.49685 0.99822 1.00000
  Ca2 Ca 0.00000 0.00178 0.50315 1.00000
  Ca3 Ca 0.50000 0.17719 0.82281 1.00000
  Pm1 Pm 0.50000 0.82349 0.17651 1.00000
  Pm2 Pm 0.50000 0.32324 0.32210 1.00000
  Pm3 Pm 0.50000 0.67790 0.67676 1.00000
  Si1 Si 0.00000 0.61387 0.38613 1.00000
  Si2 Si 0.00000 0.39306 0.60694 1.00000
  Si3 Si 0.00000 0.88369 0.89108 1.00000
  Si4 Si 0.00000 0.10892 0.11631 1.00000
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