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Ca2(PmPr)5

Alexandria ALEX

Alex-ID: agm005654933 · Space group: C2/m (#12)

Basic Information

Formula
Ca2(PmPr)5
Alex-ID
agm005654933
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.35
ų
Cell a
5.2402
Å
Cell b
8.2823
Å
Cell c
11.1428
Å
α angle
72.54
°
β angle
76.40
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(PmPr)5
Ca
2.00 · 16.7%
Pm
5.00 · 41.7%
Pr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-51.1068
eV
Raw total energy
-51.1068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
18.4974
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm2Pr Ca Pr

Computed at

2023-06-18 21:00:57.420027

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: agm005654933).

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 agm005654933
data_agm005654933
_cell_length_a     5.24015
_cell_length_b     8.28229
_cell_length_c     11.14284
_cell_angle_alpha  72.54146
_cell_angle_beta   76.40039
_cell_angle_gamma  71.55785
_cell_volume       432.34914
_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 0.91692 0.41677 0.74939 1.00000
  Ca2 Ca 0.08308 0.58323 0.25061 1.00000
  Pm1 Pm 0.82828 0.84211 0.50133 1.00000
  Pm2 Pm 0.24611 0.75895 0.74883 1.00000
  Pm3 Pm 0.75389 0.24105 0.25117 1.00000
  Pm4 Pm 0.17172 0.15789 0.49867 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.33443 0.32703 0.00410 1.00000
  Pr3 Pr 0.41215 0.92445 0.25124 1.00000
  Pr4 Pr 0.58785 0.07555 0.74876 1.00000
  Pr5 Pr 0.66557 0.67297 0.99590 1.00000
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