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CaEu9Cu2

Alexandria ALEX

Alex-ID: agm101783333 · Space group: P6/mmm (#191)

Basic Information

Formula
CaEu9Cu2
Alex-ID
agm101783333
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
451.85
ų
Cell a
11.1236
Å
Cell b
11.1236
Å
Cell c
4.2167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEu9Cu2
Ca
1.00 · 8.3%
Eu
9.00 · 75.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-102.1346
eV
Raw total energy
-102.1346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.6818
Total magnetisation
67.3686
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Ca2Cu EuCu Eu

Computed at

2025-05-19 07:01:43

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: agm101783333).

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 agm101783333
data_agm101783333
_cell_length_a     11.12359
_cell_length_b     11.12359
_cell_length_c     4.21668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       451.84708
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Eu1 Eu 0.20468 0.79532 0.50000 1.00000
  Eu2 Eu 0.00000 0.50000 0.00000 1.00000
  Eu3 Eu 0.50000 0.50000 0.00000 1.00000
  Eu4 Eu 0.20468 0.40935 0.50000 1.00000
  Eu5 Eu 0.79532 0.20468 0.50000 1.00000
  Eu6 Eu 0.40935 0.20468 0.50000 1.00000
  Eu7 Eu 0.79532 0.59065 0.50000 1.00000
  Eu8 Eu 0.50000 0.00000 0.00000 1.00000
  Eu9 Eu 0.59065 0.79532 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.00000 1.00000
  Cu2 Cu 0.66667 0.33333 0.00000 1.00000
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