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HEAS Data Platform · Materials Science Database

CaPm8Y5

Alexandria ALEX

Alex-ID: agm006099366 · Space group: I-4 (#82)

Basic Information

Formula
CaPm8Y5
Alex-ID
agm006099366
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
496.49
ų
Cell a
8.6466
Å
Cell b
8.6466
Å
Cell c
8.6466
Å
α angle
111.09
°
β angle
106.29
°
γ angle
111.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm8Y5
Ca
1.00 · 7.1%
Pm
8.00 · 57.1%
Y
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2493
eV/atom
Formation energy
0.2438
eV/atom
Corrected total energy
-68.9089
eV
Raw total energy
-68.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm5Y PmY2 Ca

Computed at

2023-08-11 01:57:54.436096

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: agm006099366).

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 agm006099366
data_agm006099366
_cell_length_a     8.64656
_cell_length_b     8.64658
_cell_length_c     8.64656
_cell_angle_alpha  111.08581
_cell_angle_beta   106.28805
_cell_angle_gamma  111.08586
_cell_volume       496.48911
_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 0.25000 0.50000 0.75000 1.00000
  Pm1 Pm 0.15677 0.73354 0.08038 1.00000
  Pm2 Pm 0.91962 0.07638 0.65316 1.00000
  Pm3 Pm 0.72767 0.25785 0.33081 1.00000
  Pm4 Pm 0.66919 0.39686 0.92703 1.00000
  Pm5 Pm 0.53017 0.60314 0.27233 1.00000
  Pm6 Pm 0.57677 0.92362 0.84323 1.00000
  Pm7 Pm 0.34684 0.26646 0.42323 1.00000
  Pm8 Pm 0.07297 0.74215 0.46983 1.00000
  Y1 Y 0.03911 0.31586 0.12958 1.00000
  Y2 Y 0.87042 0.90953 0.18628 1.00000
  Y3 Y 0.81372 0.68414 0.72325 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Y5 Y 0.27675 0.09047 0.96089 1.00000
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