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Ca2Pm(SiNi)2

Alexandria ALEX

Alex-ID: agm024489777 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Pm(SiNi)2
Alex-ID
agm024489777
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.36
ų
Cell a
11.8478
Å
Cell b
11.8478
Å
Cell c
11.8478
Å
α angle
19.64
°
β angle
19.64
°
γ angle
19.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm(SiNi)2
Ca
2.00 · 28.6%
Pm
1.00 · 14.3%
Si
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.5639
eV/atom
Corrected total energy
-35.1161
eV
Raw total energy
-35.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Pm(SiNi)2 Ca

Computed at

2024-10-02 05:19:17.165693

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: agm024489777).

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 agm024489777
data_agm024489777
_cell_length_a     11.84781
_cell_length_b     11.84781
_cell_length_c     11.84781
_cell_angle_alpha  19.64382
_cell_angle_beta   19.64382
_cell_angle_gamma  19.64382
_cell_volume       164.36160
_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 0.11374 0.11374 0.11374 1.00000
  Ca2 Ca 0.88626 0.88626 0.88626 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.72544 0.72544 0.72544 1.00000
  Si2 Si 0.27456 0.27456 0.27456 1.00000
  Ni1 Ni 0.60736 0.60736 0.60736 1.00000
  Ni2 Ni 0.39264 0.39264 0.39264 1.00000
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