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Ca(Pm2Y)6

Alexandria ALEX

Alex-ID: agm006100581 · Space group: R-3m (#166)

Basic Information

Formula
Ca(Pm2Y)6
Alex-ID
agm006100581
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
674.68
ų
Cell a
8.8704
Å
Cell b
8.8704
Å
Cell c
8.8704
Å
α angle
98.13
°
β angle
98.13
°
γ angle
98.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pm2Y)6
Ca
1.00 · 5.3%
Pm
12.00 · 63.2%
Y
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
0.1845
eV/atom
Corrected total energy
-94.2827
eV
Raw total energy
-94.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.8672
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Pm5Y PmY2 Ca

Computed at

2023-08-25 14:12:29.911975

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: agm006100581).

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 agm006100581
data_agm006100581
_cell_length_a     8.87042
_cell_length_b     8.87042
_cell_length_c     8.87042
_cell_angle_alpha  98.12711
_cell_angle_beta   98.12711
_cell_angle_gamma  98.12711
_cell_volume       674.67877
_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
  Pm1 Pm 0.75944 0.24056 0.50000 1.00000
  Pm2 Pm 0.35817 0.08386 0.35817 1.00000
  Pm3 Pm 0.35817 0.35817 0.08386 1.00000
  Pm4 Pm 0.91614 0.64183 0.64183 1.00000
  Pm5 Pm 0.64183 0.64183 0.91614 1.00000
  Pm6 Pm 0.64183 0.91614 0.64183 1.00000
  Pm7 Pm 0.50000 0.75944 0.24056 1.00000
  Pm8 Pm 0.24056 0.50000 0.75944 1.00000
  Pm9 Pm 0.24056 0.75944 0.50000 1.00000
  Pm10 Pm 0.50000 0.24056 0.75944 1.00000
  Pm11 Pm 0.75944 0.50000 0.24056 1.00000
  Pm12 Pm 0.08386 0.35817 0.35817 1.00000
  Y1 Y 0.90101 0.34403 0.90101 1.00000
  Y2 Y 0.90101 0.90101 0.34403 1.00000
  Y3 Y 0.34403 0.90101 0.90101 1.00000
  Y4 Y 0.09899 0.09899 0.65597 1.00000
  Y5 Y 0.09899 0.65597 0.09899 1.00000
  Y6 Y 0.65597 0.09899 0.09899 1.00000
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