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CaPm2Y3

Alexandria ALEX

Alex-ID: agm035299307 · Space group: C2/m (#12)

Basic Information

Formula
CaPm2Y3
Alex-ID
agm035299307
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.57
ų
Cell a
8.1641
Å
Cell b
8.1641
Å
Cell c
10.2791
Å
α angle
89.76
°
β angle
90.24
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2Y3
Ca
2.00 · 16.7%
Pm
4.00 · 33.3%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-60.9944
eV
Raw total energy
-60.9944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.2134
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

Pm5Y PmY2 Ca

Computed at

2025-04-13 13:42:05

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: agm035299307).

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 agm035299307
data_agm035299307
_cell_length_a     8.16412
_cell_length_b     8.16412
_cell_length_c     10.27914
_cell_angle_alpha  89.76238
_cell_angle_beta   90.23762
_cell_angle_gamma  143.18358
_cell_volume       410.56525
_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 0.41582 0.58418 0.87433 1.00000
  Ca2 Ca 0.58418 0.41582 0.12567 1.00000
  Pm1 Pm 0.91712 0.08288 0.61750 1.00000
  Pm2 Pm 0.08288 0.91712 0.38250 1.00000
  Pm3 Pm 0.58741 0.41259 0.62242 1.00000
  Pm4 Pm 0.41259 0.58741 0.37758 1.00000
  Y1 Y 0.08916 0.91084 0.86753 1.00000
  Y2 Y 0.91084 0.08916 0.13247 1.00000
  Y3 Y 0.74820 0.25180 0.87259 1.00000
  Y4 Y 0.25180 0.74820 0.12741 1.00000
  Y5 Y 0.75173 0.24827 0.37795 1.00000
  Y6 Y 0.24827 0.75173 0.62205 1.00000
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