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Ca2Pm4Pr5

Alexandria ALEX

Alex-ID: agm005644643 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pm4Pr5
Alex-ID
agm005644643
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.02
ų
Cell a
5.9368
Å
Cell b
6.6732
Å
Cell c
10.5160
Å
α angle
86.86
°
β angle
106.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm4Pr5
Ca
2.00 · 18.2%
Pm
4.00 · 36.4%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-45.8031
eV
Raw total energy
-45.8031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

Pm2Pr Ca Pr

Computed at

2023-06-21 12:06:08.162829

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: agm005644643).

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 agm005644643
data_agm005644643
_cell_length_a     5.93685
_cell_length_b     6.67317
_cell_length_c     10.51595
_cell_angle_alpha  86.85657
_cell_angle_beta   106.39621
_cell_angle_gamma  90.00002
_cell_volume       399.02084
_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 0.95993 0.29278 0.91986 1.00000
  Ca2 Ca 0.04007 0.70722 0.08014 1.00000
  Pm1 Pm 0.59992 0.44781 0.19984 1.00000
  Pm2 Pm 0.12836 0.13311 0.25672 1.00000
  Pm3 Pm 0.40008 0.55219 0.80016 1.00000
  Pm4 Pm 0.87164 0.86689 0.74328 1.00000
  Pr1 Pr 0.30654 0.07622 0.61308 1.00000
  Pr2 Pr 0.69346 0.92378 0.38692 1.00000
  Pr3 Pr 0.21334 0.60564 0.42667 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.78666 0.39436 0.57333 1.00000
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