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Ca(Ho2Cu)2

Alexandria ALEX

Alex-ID: agm096029979 · Space group: Cm (#8)

Basic Information

Formula
Ca(Ho2Cu)2
Alex-ID
agm096029979
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
190.42
ų
Cell a
3.6597
Å
Cell b
5.6680
Å
Cell c
9.5331
Å
α angle
100.89
°
β angle
101.10
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ho2Cu)2
Ca
1.00 · 14.3%
Ho
4.00 · 57.1%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-28.5179
eV
Raw total energy
-28.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
8.0767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1119_spg12

Decomposition

HoCu Ca Ho

Computed at

2025-04-10 15:43:10

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: agm096029979).

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 agm096029979
data_agm096029979
_cell_length_a     3.65971
_cell_length_b     5.66798
_cell_length_c     9.53311
_cell_angle_alpha  100.88627
_cell_angle_beta   101.10420
_cell_angle_gamma  90.01345
_cell_volume       190.41539
_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 0.46729 0.91509 0.00450 1.00000
  Ho1 Ho 0.34258 0.34559 0.75850 1.00000
  Ho2 Ho 0.15351 0.01145 0.37634 1.00000
  Ho3 Ho 0.78675 0.80647 0.64582 1.00000
  Ho4 Ho 0.58514 0.48006 0.24094 1.00000
  Cu1 Cu 0.96137 0.43523 0.99606 1.00000
  Cu2 Cu 0.20336 0.50611 0.47784 1.00000
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