Ce14(MgRu2)3

Alexandria ALEX

Alex-ID: agm008503530 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ce14(MgRu2)3

Alex-ID

agm008503530

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

551.61

Å³

Cell a

6.8024

Cell b

9.8516

Cell c

9.5940

α angle

59.11

β angle

88.97

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce14(MgRu2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.0671

eV/atom

Formation energy

-0.1803

eV/atom

Corrected total energy

-147.6591

Raw total energy

-147.6591

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0041

DOS at Fermi level

48.5065

Total magnetisation

3.6448

μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

CeMgRu Ce16Ru9 Ce

Computed at

2024-03-11 01:41:10.271259

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: agm008503530).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008503530
data_agm008503530
_cell_length_a     6.80239
_cell_length_b     9.85163
_cell_length_c     9.59397
_cell_angle_alpha  59.10846
_cell_angle_beta   88.96878
_cell_angle_gamma  89.99201
_cell_volume       551.60921
_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 0.02536 0.80513 0.82708 1.00000
  Ce2 Ce 0.02525 0.36759 0.82720 1.00000
  Ce3 Ce 0.02381 0.81578 0.36882 1.00000
  Ce4 Ce 0.53160 0.87796 0.81188 1.00000
  Ce5 Ce 0.53162 0.30996 0.81198 1.00000
  Ce6 Ce 0.54709 0.84357 0.31310 1.00000
  Ce7 Ce 0.38585 0.99901 0.00181 1.00000
  Ce8 Ce 0.85425 0.66569 0.66864 1.00000
  Ce9 Ce 0.89839 0.21628 0.56748 1.00000
  Ce10 Ce 0.72460 0.21372 0.19550 1.00000
  Ce11 Ce 0.72455 0.59096 0.19548 1.00000
  Ce12 Ce 0.22251 0.45013 0.09967 1.00000
  Ce13 Ce 0.21235 0.53212 0.44601 1.00000
  Ce14 Ce 0.21263 0.02186 0.44626 1.00000
  Mg1 Mg 0.88469 0.00326 0.99311 1.00000
  Mg2 Mg 0.35863 0.65572 0.68820 1.00000
  Mg3 Mg 0.47362 0.25757 0.48520 1.00000
  Ru1 Ru 0.18209 0.14001 0.71995 1.00000
  Ru2 Ru 0.20917 0.18792 0.12129 1.00000
  Ru3 Ru 0.20906 0.69083 0.12116 1.00000
  Ru4 Ru 0.70359 0.50475 0.99025 1.00000
  Ru5 Ru 0.70116 0.51537 0.48322 1.00000
  Ru6 Ru 0.70108 0.00148 0.48338 1.00000

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