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CeMgMn

Alexandria ALEX

Alex-ID: agm016017121 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeMgMn
Alex-ID
agm016017121
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.39
ų
Cell a
6.3356
Å
Cell b
6.3356
Å
Cell c
4.9149
Å
α angle
85.17
°
β angle
94.83
°
γ angle
138.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgMn
Ce
2.00 · 33.3%
Mg
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-33.2806
eV
Raw total energy
-33.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
6.0653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1740_spg12

Decomposition

Ce CeMg3 Mn

Computed at

2025-04-15 19:48:25

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: agm016017121).

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 agm016017121
data_agm016017121
_cell_length_a     6.33562
_cell_length_b     6.33562
_cell_length_c     4.91489
_cell_angle_alpha  85.17216
_cell_angle_beta   94.82784
_cell_angle_gamma  138.03207
_cell_volume       131.38962
_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 0.13725 0.86275 0.28665 1.00000
  Ce2 Ce 0.86275 0.13725 0.71335 1.00000
  Mg1 Mg 0.41754 0.58246 0.22894 1.00000
  Mg2 Mg 0.58246 0.41754 0.77106 1.00000
  Mn1 Mn 0.21140 0.78860 0.91495 1.00000
  Mn2 Mn 0.78860 0.21140 0.08505 1.00000
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