Navigation

HEAS Data Platform · Materials Science Database

Ca(PmY3)2

Alexandria ALEX

Alex-ID: agm005679452 · Space group: C2/c (#15)

Basic Information

Formula
Ca(PmY3)2
Alex-ID
agm005679452
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
606.39
ų
Cell a
9.2835
Å
Cell b
9.2835
Å
Cell c
11.4853
Å
α angle
127.57
°
β angle
127.57
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PmY3)2
Ca
2.00 · 11.1%
Pm
4.00 · 22.2%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
0.1686
eV/atom
Corrected total energy
-97.5286
eV
Raw total energy
-97.5286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
27.1206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1986_spg15

Decomposition

Pm2Y7 PmY2 Ca

Computed at

2023-07-06 16:19:21.578542

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: agm005679452).

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 agm005679452
data_agm005679452
_cell_length_a     9.28347
_cell_length_b     9.28348
_cell_length_c     11.48532
_cell_angle_alpha  127.57445
_cell_angle_beta   127.57484
_cell_angle_gamma  59.29123
_cell_volume       606.39255
_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 0.98825 0.01176 0.25001 1.00000
  Ca2 Ca 0.01175 0.98824 0.74999 1.00000
  Pm1 Pm 0.18879 0.51798 0.16606 1.00000
  Pm2 Pm 0.48202 0.81121 0.33393 1.00000
  Pm3 Pm 0.81121 0.48202 0.83394 1.00000
  Pm4 Pm 0.51798 0.18879 0.66607 1.00000
  Y1 Y 0.19734 0.49755 0.52855 1.00000
  Y2 Y 0.50245 0.80266 0.97145 1.00000
  Y3 Y 0.80266 0.50245 0.47145 1.00000
  Y4 Y 0.49755 0.19734 0.02855 1.00000
  Y5 Y 0.24357 0.58839 0.91349 1.00000
  Y6 Y 0.41161 0.75643 0.58650 1.00000
  Y7 Y 0.75643 0.41161 0.08651 1.00000
  Y8 Y 0.58839 0.24357 0.41350 1.00000
  Y9 Y 0.18899 0.12466 0.15021 1.00000
  Y10 Y 0.87534 0.81100 0.34978 1.00000
  Y11 Y 0.81101 0.87534 0.84979 1.00000
  Y12 Y 0.12466 0.18900 0.65022 1.00000
Get direct link