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Ce2Pm5Ru4

Alexandria ALEX

Alex-ID: agm003359614 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm5Ru4
Alex-ID
agm003359614
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.16
ų
Cell a
5.6070
Å
Cell b
9.1619
Å
Cell c
6.4451
Å
α angle
95.93
°
β angle
115.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm5Ru4
Ce
2.00 · 18.2%
Pm
5.00 · 45.5%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.1759
eV/atom
Corrected total energy
-74.6588
eV
Raw total energy
-74.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8496
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_258_spg12

Decomposition

Ce(PmRu)2 CePm2Ru Pm5Ru2

Computed at

2022-02-09 13:44:21.523702

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: agm003359614).

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 agm003359614
data_agm003359614
_cell_length_a     5.60700
_cell_length_b     9.16190
_cell_length_c     6.44507
_cell_angle_alpha  95.92808
_cell_angle_beta   115.78427
_cell_angle_gamma  90.00000
_cell_volume       296.15679
_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 0.37811 0.60666 0.75621 1.00000
  Ce2 Ce 0.62189 0.39334 0.24379 1.00000
  Pm1 Pm 0.19373 0.11092 0.38747 1.00000
  Pm2 Pm 0.80627 0.88908 0.61253 1.00000
  Pm3 Pm 0.91658 0.30865 0.83317 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.08342 0.69135 0.16683 1.00000
  Ru1 Ru 0.57967 0.72142 0.15933 1.00000
  Ru2 Ru 0.20542 0.41586 0.41083 1.00000
  Ru3 Ru 0.42033 0.27858 0.84067 1.00000
  Ru4 Ru 0.79458 0.58414 0.58917 1.00000
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