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Ce(MnGa3)3

Alexandria ALEX

Alex-ID: agm006020008 · Space group: C2/m (#12)

Basic Information

Formula
Ce(MnGa3)3
Alex-ID
agm006020008
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.09
ų
Cell a
5.1586
Å
Cell b
6.7352
Å
Cell c
6.9360
Å
α angle
82.40
°
β angle
68.17
°
γ angle
69.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(MnGa3)3
Ce
1.00 · 7.7%
Mn
3.00 · 23.1%
Ga
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-63.3709
eV
Raw total energy
-63.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.4631
Total magnetisation
5.4536
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

MnGa2 Ce2MnGa6 MnGa4

Computed at

2023-08-10 00:17:31.607550

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: agm006020008).

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 agm006020008
data_agm006020008
_cell_length_a     5.15862
_cell_length_b     6.73521
_cell_length_c     6.93600
_cell_angle_alpha  82.40413
_cell_angle_beta   68.16881
_cell_angle_gamma  69.17854
_cell_volume       209.09492
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.71001 0.78320 0.77166 1.00000
  Ga2 Ga 0.28999 0.21680 0.22834 1.00000
  Ga3 Ga 0.51834 0.21680 0.77166 1.00000
  Ga4 Ga 0.48166 0.78320 0.22834 1.00000
  Ga5 Ga 0.65070 0.33521 0.35483 1.00000
  Ga6 Ga 0.34930 0.66479 0.64517 1.00000
  Ga7 Ga 0.99447 0.66479 0.35483 1.00000
  Ga8 Ga 0.00553 0.33521 0.64517 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
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