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Ca3Cu4

Alexandria ALEX

Alex-ID: agm007945009 · Space group: Immm (#71)

Basic Information

Formula
Ca3Cu4
Alex-ID
agm007945009
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.78
ų
Cell a
9.6430
Å
Cell b
9.6430
Å
Cell c
9.6430
Å
α angle
156.00
°
β angle
154.69
°
γ angle
35.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cu4
Ca
3.00 · 42.9%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-23.2749
eV
Raw total energy
-23.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1487
eV
DOS at Fermi level
3.7110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_257_spg12

Decomposition

CaCu5 CaCu

Computed at

2024-05-03 15:17:58.074368

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: agm007945009).

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 agm007945009
data_agm007945009
_cell_length_a     9.64304
_cell_length_b     9.64304
_cell_length_c     9.64304
_cell_angle_alpha  155.99632
_cell_angle_beta   154.68716
_cell_angle_gamma  35.16408
_cell_volume       155.78308
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.31547 0.31547 0.00000 1.00000
  Ca3 Ca 0.68453 0.68453 0.00000 1.00000
  Cu1 Cu 0.43437 0.93437 0.50000 1.00000
  Cu2 Cu 0.56563 0.06563 0.50000 1.00000
  Cu3 Cu 0.86448 0.86448 0.00000 1.00000
  Cu4 Cu 0.13552 0.13552 0.00000 1.00000
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