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Ac8Ce4Ru

Alexandria ALEX

Alex-ID: agm097809095 · Space group: Imm2 (#44)

Basic Information

Formula
Ac8Ce4Ru
Alex-ID
agm097809095
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
500.31
ų
Cell a
3.9074
Å
Cell b
12.3005
Å
Cell c
12.1842
Å
α angle
60.31
°
β angle
90.00
°
γ angle
99.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ce4Ru
Ac
8.00 · 61.5%
Ce
4.00 · 30.8%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-64.6455
eV
Raw total energy
-64.6455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
32.6776
Total magnetisation
4.1429
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ce16Ru9 Ac Ce

Computed at

2025-06-22 14:21:45

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: agm097809095).

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 agm097809095
data_agm097809095
_cell_length_a     3.90742
_cell_length_b     12.30052
_cell_length_c     12.18416
_cell_angle_alpha  60.31227
_cell_angle_beta   89.99999
_cell_angle_gamma  99.06453
_cell_volume       500.30732
_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 0.45732 0.14544 0.17620 1.00000
  Ac2 Ac 0.20722 0.64894 0.17544 1.00000
  Ac3 Ac 0.24159 0.71325 0.64336 1.00000
  Ac4 Ac 0.45735 0.14551 0.67840 1.00000
  Ac5 Ac 0.79354 0.81955 0.31583 1.00000
  Ac6 Ac 0.55650 0.34272 0.32866 1.00000
  Ac7 Ac 0.57897 0.38750 0.80630 1.00000
  Ac8 Ac 0.79370 0.81960 0.86448 1.00000
  Ce1 Ce 0.92308 0.07393 0.96311 1.00000
  Ce2 Ce 0.11992 0.47302 0.01170 1.00000
  Ce3 Ce 0.12023 0.47320 0.51525 1.00000
  Ce4 Ce 0.89839 0.02726 0.48642 1.00000
  Ru1 Ru 0.35219 0.93009 0.03487 1.00000
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