Navigation

HEAS Data Platform · Materials Science Database

Ca2Pm3Pr8

Alexandria ALEX

Alex-ID: agm005607035 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pm3Pr8
Alex-ID
agm005607035
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.79
ų
Cell a
6.4624
Å
Cell b
9.0992
Å
Cell c
9.0992
Å
α angle
81.70
°
β angle
70.80
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm3Pr8
Ca
2.00 · 15.4%
Pm
3.00 · 23.1%
Pr
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1813
eV/atom
Corrected total energy
-54.1700
eV
Raw total energy
-54.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

Pm2Pr Ca Pr

Computed at

2023-06-15 14:32:42.850563

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: agm005607035).

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 agm005607035
data_agm005607035
_cell_length_a     6.46240
_cell_length_b     9.09919
_cell_length_c     9.09919
_cell_angle_alpha  81.69881
_cell_angle_beta   70.79920
_cell_angle_gamma  70.79944
_cell_volume       476.79006
_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 0.36683 0.28062 0.28062 1.00000
  Ca2 Ca 0.63317 0.71938 0.71938 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.23488 0.76512 1.00000
  Pm3 Pm 0.00000 0.76512 0.23488 1.00000
  Pr1 Pr 0.20818 0.55125 0.55125 1.00000
  Pr2 Pr 0.79182 0.44875 0.44875 1.00000
  Pr3 Pr 0.96065 0.15379 0.15379 1.00000
  Pr4 Pr 0.03935 0.84621 0.84621 1.00000
  Pr5 Pr 0.67003 0.57528 0.09721 1.00000
  Pr6 Pr 0.67003 0.09721 0.57528 1.00000
  Pr7 Pr 0.32997 0.90279 0.42472 1.00000
  Pr8 Pr 0.32997 0.42472 0.90279 1.00000
Get direct link