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Ce2MgMn

Alexandria ALEX

Alex-ID: agm005774067 · Space group: Cmce (#64)

Basic Information

Formula
Ce2MgMn
Alex-ID
agm005774067
Elements
3
Sites
16
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
352.00
ų
Cell a
5.1662
Å
Cell b
7.1798
Å
Cell c
9.8239
Å
α angle
90.00
°
β angle
104.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgMn
Ce
8.00 · 50.0%
Mg
4.00 · 25.0%
Mn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-90.1755
eV
Raw total energy
-90.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
14.6193
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_9254_spg64

Decomposition

Ce CeMg3 Mn

Computed at

2023-07-12 10:07:45.219798

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: agm005774067).

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 agm005774067
data_agm005774067
_cell_length_a     5.16620
_cell_length_b     7.17980
_cell_length_c     9.82390
_cell_angle_alpha  90.00000
_cell_angle_beta   104.98321
_cell_angle_gamma  90.00000
_cell_volume       352.00201
_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 0.58087 0.35359 0.15594 1.00000
  Ce2 Ce 0.08087 0.14641 0.15594 1.00000
  Ce3 Ce 0.20880 0.91204 0.41686 1.00000
  Ce4 Ce 0.91913 0.85359 0.84406 1.00000
  Ce5 Ce 0.79120 0.08796 0.58314 1.00000
  Ce6 Ce 0.29120 0.41204 0.58314 1.00000
  Ce7 Ce 0.41913 0.64641 0.84406 1.00000
  Ce8 Ce 0.70880 0.58796 0.41686 1.00000
  Mg1 Mg 0.07570 0.62525 0.14652 1.00000
  Mg2 Mg 0.42430 0.12525 0.85348 1.00000
  Mg3 Mg 0.57570 0.87475 0.14652 1.00000
  Mg4 Mg 0.92430 0.37475 0.85348 1.00000
  Mn1 Mn 0.32255 0.83799 0.64640 1.00000
  Mn2 Mn 0.82255 0.66201 0.64640 1.00000
  Mn3 Mn 0.67745 0.16201 0.35360 1.00000
  Mn4 Mn 0.17745 0.33799 0.35360 1.00000
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