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Ce2MnCu4

Alexandria ALEX

Alex-ID: agm096008575 · Space group: Pmmm (#47)

Basic Information

Formula
Ce2MnCu4
Alex-ID
agm096008575
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
136.76
ų
Cell a
4.2018
Å
Cell b
4.3987
Å
Cell c
7.3997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MnCu4
Ce
2.00 · 28.6%
Mn
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-37.1135
eV
Raw total energy
-37.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.6812
Total magnetisation
0.9932
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

CeCu2 Mn

Computed at

2025-04-10 22:12:12

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: agm096008575).

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 agm096008575
data_agm096008575
_cell_length_a     4.20176
_cell_length_b     4.39867
_cell_length_c     7.39969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.76236
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.17105 1.00000
  Cu2 Cu 0.50000 0.50000 0.66038 1.00000
  Cu3 Cu 0.50000 0.50000 0.33962 1.00000
  Cu4 Cu 0.00000 0.50000 0.82895 1.00000
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