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Ce3PrIn6

Alexandria ALEX

Alex-ID: agm003570321 · Space group: R3m (#160)

Basic Information

Formula
Ce3PrIn6
Alex-ID
agm003570321
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
376.38
ų
Cell a
3.3207
Å
Cell b
11.4936
Å
Cell c
11.4936
Å
α angle
119.08
°
β angle
95.53
°
γ angle
95.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PrIn6
Ce
3.00 · 30.0%
Pr
1.00 · 10.0%
In
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5107
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-38.0898
eV
Raw total energy
-38.0898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9022
Total magnetisation
3.6456
μB

Additional Information

Prototype ID

AB3C6_616_spg160

Decomposition

CeIn3 Pr3In5 CeIn

Computed at

2022-03-29 14:00:40.661400

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: agm003570321).

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 agm003570321
data_agm003570321
_cell_length_a     3.32068
_cell_length_b     11.49364
_cell_length_c     11.49364
_cell_angle_alpha  119.08378
_cell_angle_beta   95.52643
_cell_angle_gamma  95.52643
_cell_volume       376.38021
_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
  Ce1 Ce 0.67654 0.71431 1.00000 1.00000
  Ce2 Ce 0.67654 1.00000 0.71431 1.00000
  Ce3 Ce 0.96223 0.28569 0.28569 1.00000
  Pr1 Pr 0.78665 0.00000 0.00000 1.00000
  In1 In 0.38374 0.00000 0.24274 1.00000
  In2 In 0.38374 0.24274 0.00000 1.00000
  In3 In 0.03753 0.00000 0.46204 1.00000
  In4 In 0.03753 0.46204 0.00000 1.00000
  In5 In 0.57549 0.53796 0.53796 1.00000
  In6 In 0.14100 0.75726 0.75726 1.00000
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