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Ca2MgCu

Alexandria ALEX

Alex-ID: agm005496277 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2MgCu
Alex-ID
agm005496277
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
239.07
ų
Cell a
11.1179
Å
Cell b
11.1179
Å
Cell c
5.8000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgCu
Ca
4.00 · 50.0%
Mg
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2338
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-18.5073
eV
Raw total energy
-18.5073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

CaMg2 Ca2Cu CaCu

Computed at

2023-03-19 01:42:48.392995

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: agm005496277).

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 agm005496277
data_agm005496277
_cell_length_a     11.11787
_cell_length_b     11.11787
_cell_length_c     5.80005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.52062
_cell_volume       239.07186
_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 0.19705 0.80295 0.75000 1.00000
  Ca2 Ca 0.80295 0.19705 0.25000 1.00000
  Ca3 Ca 0.93056 0.06944 0.75000 1.00000
  Ca4 Ca 0.06944 0.93056 0.25000 1.00000
  Mg1 Mg 0.55693 0.44307 0.75000 1.00000
  Mg2 Mg 0.44307 0.55693 0.25000 1.00000
  Cu1 Cu 0.79924 0.20076 0.75000 1.00000
  Cu2 Cu 0.20076 0.79924 0.25000 1.00000
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