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Ac7CeRu3

Alexandria ALEX

Alex-ID: agm005990219 · Space group: Cm (#8)

Basic Information

Formula
Ac7CeRu3
Alex-ID
agm005990219
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
418.37
ų
Cell a
8.4157
Å
Cell b
8.3843
Å
Cell c
8.0436
Å
α angle
75.02
°
β angle
58.46
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7CeRu3
Ac
7.00 · 63.6%
Ce
1.00 · 9.1%
Ru
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-64.3895
eV
Raw total energy
-64.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8203
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C7_237_spg8

Decomposition

Ac3Ru Ac4Ru CeRu

Computed at

2023-08-14 00:12:35.296211

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: agm005990219).

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 agm005990219
data_agm005990219
_cell_length_a     8.41573
_cell_length_b     8.38427
_cell_length_c     8.04364
_cell_angle_alpha  75.01758
_cell_angle_beta   58.45763
_cell_angle_gamma  59.87582
_cell_volume       418.36742
_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
  Ac1 Ac 0.35444 0.91800 0.37311 1.00000
  Ac2 Ac 0.28360 0.58442 0.84838 1.00000
  Ac3 Ac 0.85315 0.92039 0.37330 1.00000
  Ac4 Ac 0.27352 0.08714 0.85605 1.00000
  Ac5 Ac 0.78329 0.08714 0.85605 1.00000
  Ac6 Ac 0.35664 0.42215 0.35556 1.00000
  Ac7 Ac 0.86565 0.42215 0.35556 1.00000
  Ce1 Ce 0.81146 0.58348 0.79360 1.00000
  Ru1 Ru 0.05840 0.26626 0.61694 1.00000
  Ru2 Ru 0.57593 0.74571 0.62012 1.00000
  Ru3 Ru 0.05825 0.74571 0.62012 1.00000
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