Navigation

HEAS Data Platform · Materials Science Database

Ce2(MnCu3)3

Alexandria ALEX

Alex-ID: agm005232686 · Space group: Cmm2 (#35)

Basic Information

Formula
Ce2(MnCu3)3
Alex-ID
agm005232686
Elements
3
Sites
14
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
206.24
ų
Cell a
5.2697
Å
Cell b
5.2697
Å
Cell c
8.9251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(MnCu3)3
Ce
2.00 · 14.3%
Mn
3.00 · 21.4%
Cu
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
0.0865
eV/atom
Corrected total energy
-75.6044
eV
Raw total energy
-75.6044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
14.6596
Total magnetisation
8.0993
μB

Additional Information

Prototype ID

A2B3C9_44_spg21

Decomposition

CeCu6 CeCu3 Mn

Computed at

2023-05-06 18:06:24.357642

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: agm005232686).

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 agm005232686
data_agm005232686
_cell_length_a     5.26975
_cell_length_b     5.26975
_cell_length_c     8.92506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.68259
_cell_volume       206.24254
_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 0.00800 1.00000
  Ce2 Ce 0.50000 0.50000 0.49301 1.00000
  Mn1 Mn 0.00000 0.00000 0.30173 1.00000
  Mn2 Mn 0.50000 0.50000 0.80871 1.00000
  Mn3 Mn 0.50000 0.50000 0.19089 1.00000
  Cu1 Cu 0.00000 0.00000 0.69250 1.00000
  Cu2 Cu 0.19262 0.80738 0.50126 1.00000
  Cu3 Cu 0.69528 0.30472 0.00010 1.00000
  Cu4 Cu 0.30472 0.69528 0.00010 1.00000
  Cu5 Cu 0.80738 0.19262 0.50126 1.00000
  Cu6 Cu 0.50000 0.00000 0.25182 1.00000
  Cu7 Cu 0.00000 0.50000 0.74940 1.00000
  Cu8 Cu 0.00000 0.50000 0.25182 1.00000
  Cu9 Cu 0.50000 0.00000 0.74940 1.00000
Get direct link