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CeMgCu10

Alexandria ALEX

Alex-ID: agm005589787 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CeMgCu10
Alex-ID
agm005589787
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
176.82
ų
Cell a
4.1066
Å
Cell b
4.9972
Å
Cell c
8.6163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgCu10
Ce
1.00 · 8.3%
Mg
1.00 · 8.3%
Cu
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.0177
eV/atom
Corrected total energy
-49.3398
eV
Raw total energy
-49.3398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.9777
Total magnetisation
0.8319
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

CeMg2Cu9 CeCu6 Cu

Computed at

2023-06-09 06:26:44.299295

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: agm005589787).

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 agm005589787
data_agm005589787
_cell_length_a     4.10664
_cell_length_b     4.99716
_cell_length_c     8.61632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.82005
_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
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.34406 1.00000
  Cu2 Cu 0.00000 0.50000 0.81850 1.00000
  Cu3 Cu 0.00000 0.50000 0.18150 1.00000
  Cu4 Cu 0.00000 0.00000 0.65594 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.50000 0.25000 0.25288 1.00000
  Cu8 Cu 0.50000 0.75000 0.74712 1.00000
  Cu9 Cu 0.50000 0.75000 0.25288 1.00000
  Cu10 Cu 0.50000 0.25000 0.74712 1.00000
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