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CaPm12Y5

Alexandria ALEX

Alex-ID: agm006055419 · Space group: C2/m (#12)

Basic Information

Formula
CaPm12Y5
Alex-ID
agm006055419
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
613.08
ų
Cell a
10.8952
Å
Cell b
10.9210
Å
Cell c
6.3072
Å
α angle
73.17
°
β angle
90.00
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm12Y5
Ca
1.00 · 5.6%
Pm
12.00 · 66.7%
Y
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-90.8756
eV
Raw total energy
-90.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_40_spg12

Decomposition

Pm5Y PmY2 Ca

Computed at

2023-08-11 17:21:56.078181

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: agm006055419).

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 agm006055419
data_agm006055419
_cell_length_a     10.89516
_cell_length_b     10.92096
_cell_length_c     6.30718
_cell_angle_alpha  73.17160
_cell_angle_beta   90.00020
_cell_angle_gamma  60.07933
_cell_volume       613.07939
_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 0.00001 0.99997 1.00000 1.00000
  Pm1 Pm 0.82850 0.00006 0.49995 1.00000
  Pm2 Pm 0.17146 0.00001 0.50005 1.00000
  Pm3 Pm 0.66197 0.99998 0.99997 1.00000
  Pm4 Pm 0.33807 0.99996 0.00005 1.00000
  Pm5 Pm 0.33806 0.66184 0.00132 1.00000
  Pm6 Pm 0.00017 0.66186 0.00135 1.00000
  Pm7 Pm 0.99986 0.33809 0.99865 1.00000
  Pm8 Pm 0.66199 0.33809 0.99868 1.00000
  Pm9 Pm 0.50066 0.33290 0.50127 1.00000
  Pm10 Pm 0.83361 0.66721 0.49871 1.00000
  Pm11 Pm 0.16636 0.33286 0.50128 1.00000
  Pm12 Pm 0.49932 0.66716 0.49873 1.00000
  Y1 Y 0.49999 0.00003 0.50000 1.00000
  Y2 Y 0.16871 0.66264 0.50926 1.00000
  Y3 Y 0.83126 0.33743 0.49074 1.00000
  Y4 Y 0.66673 0.66662 0.99650 1.00000
  Y5 Y 0.33331 0.33333 0.00350 1.00000
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