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Ca3Ce9Pr2

Alexandria ALEX

Alex-ID: agm011817077 · Space group: P1 (#1)

Basic Information

Formula
Ca3Ce9Pr2
Alex-ID
agm011817077
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
436.80
ų
Cell a
3.6041
Å
Cell b
11.5497
Å
Cell c
11.8401
Å
α angle
115.40
°
β angle
95.74
°
γ angle
96.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ce9Pr2
Ca
3.00 · 21.4%
Ce
9.00 · 64.3%
Pr
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
0.1245
eV/atom
Corrected total energy
-67.2358
eV
Raw total energy
-67.2358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
39.9661
Total magnetisation
1.5649
μB

Additional Information

Prototype ID

A2B3C9_1586_spg1

Decomposition

Ca Ce Pr

Computed at

2024-05-28 22:06:14.110554

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: agm011817077).

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 agm011817077
data_agm011817077
_cell_length_a     3.60414
_cell_length_b     11.54970
_cell_length_c     11.84013
_cell_angle_alpha  115.40422
_cell_angle_beta   95.73783
_cell_angle_gamma  96.12417
_cell_volume       436.79957
_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 0.41139 0.47058 0.92378 1.00000
  Ca2 Ca 0.04932 0.78767 0.05548 1.00000
  Ca3 Ca 0.76713 0.15343 0.79248 1.00000
  Ce1 Ce 0.51881 0.32245 0.39520 1.00000
  Ce2 Ce 0.20811 0.25001 0.56048 1.00000
  Ce3 Ce 0.63533 0.71003 0.29215 1.00000
  Ce4 Ce 0.32319 0.07858 0.03017 1.00000
  Ce5 Ce 0.50945 0.86567 0.82417 1.00000
  Ce6 Ce 0.31991 0.62316 0.44922 1.00000
  Ce7 Ce 0.44382 0.96325 0.40286 1.00000
  Ce8 Ce 0.09869 0.85091 0.60779 1.00000
  Ce9 Ce 0.73764 0.08790 0.25061 1.00000
  Pr1 Pr 0.90172 0.56132 0.68949 1.00000
  Pr2 Pr 0.93835 0.38107 0.15641 1.00000
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