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Ce5(PrMn)2

Alexandria ALEX

Alex-ID: agm009094468 · Space group: P-1 (#2)

Basic Information

Formula
Ce5(PrMn)2
Alex-ID
agm009094468
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.90
ų
Cell a
3.7410
Å
Cell b
7.8402
Å
Cell c
8.4347
Å
α angle
91.01
°
β angle
103.66
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(PrMn)2
Ce
5.00 · 55.6%
Pr
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
0.1017
eV/atom
Corrected total energy
-56.6608
eV
Raw total energy
-56.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
18.4265
Total magnetisation
1.0079
μB

Additional Information

Prototype ID

A2B2C5_252_spg12

Decomposition

Ce Pr Mn

Computed at

2024-03-06 23:49:19.461498

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: agm009094468).

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 agm009094468
data_agm009094468
_cell_length_a     3.74095
_cell_length_b     7.84021
_cell_length_c     8.43471
_cell_angle_alpha  91.00653
_cell_angle_beta   103.66044
_cell_angle_gamma  97.71452
_cell_volume       237.90268
_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 0.53486 0.34674 0.93289 1.00000
  Ce2 Ce 0.46514 0.65326 0.06711 1.00000
  Ce3 Ce 0.19541 0.86004 0.37622 1.00000
  Ce4 Ce 0.80459 0.13996 0.62378 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.86394 0.64572 0.68845 1.00000
  Pr2 Pr 0.13606 0.35428 0.31155 1.00000
  Mn1 Mn 0.45959 0.98731 0.75590 1.00000
  Mn2 Mn 0.54041 0.01269 0.24410 1.00000
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