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Ce2MgRu

Alexandria ALEX

Alex-ID: agm005774010 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2MgRu
Alex-ID
agm005774010
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
370.99
ų
Cell a
5.2545
Å
Cell b
7.1481
Å
Cell c
10.3138
Å
α angle
90.00
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgRu
Ce
8.00 · 50.0%
Mg
4.00 · 25.0%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.1916
eV/atom
Corrected total energy
-94.0178
eV
Raw total energy
-94.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
29.4066
Total magnetisation
4.0640
μB

Additional Information

Prototype ID

ABC2_8995_spg14

Decomposition

CeMgRu Ce

Computed at

2023-07-12 10:30:38.495570

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: agm005774010).

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 agm005774010
data_agm005774010
_cell_length_a     5.25449
_cell_length_b     7.14806
_cell_length_c     10.31381
_cell_angle_alpha  89.99998
_cell_angle_beta   106.72824
_cell_angle_gamma  90.00006
_cell_volume       370.98661
_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 0.53974 0.36852 0.14321 1.00000
  Ce2 Ce 0.03974 0.13148 0.14321 1.00000
  Ce3 Ce 0.19675 0.91430 0.40519 1.00000
  Ce4 Ce 0.96026 0.86852 0.85679 1.00000
  Ce5 Ce 0.80325 0.08570 0.59481 1.00000
  Ce6 Ce 0.30325 0.41430 0.59481 1.00000
  Ce7 Ce 0.46026 0.63148 0.85679 1.00000
  Ce8 Ce 0.69675 0.58570 0.40519 1.00000
  Mg1 Mg 0.04416 0.62953 0.14194 1.00000
  Mg2 Mg 0.45584 0.12953 0.85806 1.00000
  Mg3 Mg 0.54416 0.87047 0.14194 1.00000
  Mg4 Mg 0.95584 0.37047 0.85806 1.00000
  Ru1 Ru 0.33335 0.85729 0.64567 1.00000
  Ru2 Ru 0.83335 0.64271 0.64567 1.00000
  Ru3 Ru 0.66665 0.14271 0.35433 1.00000
  Ru4 Ru 0.16665 0.35729 0.35433 1.00000
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