Ce2Mn9(CrGe4)3

Alexandria ALEX

Alex-ID: agm009579130 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Ce2Mn9(CrGe4)3

Alex-ID

agm009579130

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

382.30

Å³

Cell a

16.3729

Cell b

5.2038

Cell c

5.1798

α angle

60.03

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2Mn9(CrGe4)3

2.00 · 7.7%

9.00 · 34.6%

3.00 · 11.5%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0361

eV/atom

Formation energy

-0.2409

eV/atom

Corrected total energy

-184.9353

Raw total energy

-184.9353

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0026

DOS at Fermi level

17.9522

Total magnetisation

12.6929

μB

Additional Information

Prototype ID

A2B3C9D12_1_spg3

Decomposition

CeGe3 Ce(MnGe)6 Ge Cr3Ge

Computed at

2024-10-26 18:14:38.699186

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: agm009579130).

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 agm009579130
data_agm009579130
_cell_length_a     16.37290
_cell_length_b     5.20383
_cell_length_c     5.17982
_cell_angle_alpha  60.02515
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.29936
_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 0.99953 0.00000 0.00000 1.00000
  Ce2 Ce 0.50027 0.00000 0.00000 1.00000
  Mn1 Mn 0.37471 0.50000 0.00000 1.00000
  Mn2 Mn 0.87377 0.00000 0.50000 1.00000
  Mn3 Mn 0.37476 0.00000 0.50000 1.00000
  Mn4 Mn 0.62508 0.50000 0.50000 1.00000
  Mn5 Mn 0.12528 0.50000 0.50000 1.00000
  Mn6 Mn 0.62431 0.50000 0.00000 1.00000
  Mn7 Mn 0.12643 0.50000 0.00000 1.00000
  Mn8 Mn 0.62551 0.00000 0.50000 1.00000
  Mn9 Mn 0.12571 0.00000 0.50000 1.00000
  Cr1 Cr 0.87471 0.50000 0.50000 1.00000
  Cr2 Cr 0.37535 0.50000 0.50000 1.00000
  Cr3 Cr 0.87461 0.50000 0.00000 1.00000
  Ge1 Ge 0.82587 0.00000 0.00000 1.00000
  Ge2 Ge 0.32632 0.00000 0.00000 1.00000
  Ge3 Ge 0.67402 0.00000 0.00000 1.00000
  Ge4 Ge 0.17370 0.00000 0.00000 1.00000
  Ge5 Ge 0.74853 0.66634 0.66847 1.00000
  Ge6 Ge 0.25011 0.66570 0.66504 1.00000
  Ge7 Ge 0.74853 0.33366 0.33153 1.00000
  Ge8 Ge 0.25011 0.33430 0.33496 1.00000
  Ge9 Ge 0.50040 0.66672 0.66649 1.00000
  Ge10 Ge 0.00099 0.66783 0.66780 1.00000
  Ge11 Ge 0.00099 0.33217 0.33220 1.00000
  Ge12 Ge 0.50040 0.33328 0.33351 1.00000

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