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Ce2MgGeRu

Alexandria ALEX

Alex-ID: agm005000541 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce2MgGeRu
Alex-ID
agm005000541
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.35
ų
Cell a
4.2258
Å
Cell b
7.2596
Å
Cell c
9.0336
Å
α angle
119.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgGeRu
Ce
4.00 · 40.0%
Mg
2.00 · 20.0%
Ge
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-58.3892
eV
Raw total energy
-58.3892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.8958
Total magnetisation
1.5498
μB

Additional Information

Prototype ID

ABCD2_1729_spg11

Decomposition

CeMgRu Ce3(GeRu)2 CeMgGe Ce5Ge2Ru

Computed at

2022-07-04 15:21:06.896810

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: agm005000541).

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 agm005000541
data_agm005000541
_cell_length_a     4.22578
_cell_length_b     7.25957
_cell_length_c     9.03356
_cell_angle_alpha  119.85205
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.35462
_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 0.75000 0.74156 0.68324 1.00000
  Ce2 Ce 0.75000 0.76111 0.08542 1.00000
  Ce3 Ce 0.25000 0.25844 0.31676 1.00000
  Ce4 Ce 0.25000 0.23889 0.91458 1.00000
  Mg1 Mg 0.25000 0.82058 0.41387 1.00000
  Mg2 Mg 0.75000 0.17942 0.58613 1.00000
  Ge1 Ge 0.25000 0.46189 0.70191 1.00000
  Ge2 Ge 0.75000 0.53811 0.29809 1.00000
  Ru1 Ru 0.25000 0.83462 0.95339 1.00000
  Ru2 Ru 0.75000 0.16538 0.04661 1.00000
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