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Ca4Ho2Cr3

Alexandria ALEX

Alex-ID: agm012965616 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Ho2Cr3
Alex-ID
agm012965616
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.90
ų
Cell a
9.9421
Å
Cell b
9.9421
Å
Cell c
5.8434
Å
α angle
70.46
°
β angle
70.46
°
γ angle
29.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ho2Cr3
Ca
4.00 · 44.4%
Ho
2.00 · 22.2%
Cr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3851
eV/atom
Formation energy
0.3851
eV/atom
Corrected total energy
-42.5693
eV
Raw total energy
-42.5693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.4304
Total magnetisation
2.8322
μB

Additional Information

Prototype ID

A2B3C4_9_spg12

Decomposition

Ca Ho Cr

Computed at

2024-06-29 00:45:36.238999

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: agm012965616).

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 agm012965616
data_agm012965616
_cell_length_a     9.94208
_cell_length_b     9.94208
_cell_length_c     5.84338
_cell_angle_alpha  70.45785
_cell_angle_beta   70.45785
_cell_angle_gamma  29.01512
_cell_volume       262.89993
_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 0.34145 0.34145 0.90590 1.00000
  Ca2 Ca 0.65855 0.65855 0.09410 1.00000
  Ca3 Ca 0.82540 0.82540 0.40391 1.00000
  Ca4 Ca 0.17460 0.17460 0.59609 1.00000
  Ho1 Ho 0.53863 0.53863 0.69574 1.00000
  Ho2 Ho 0.46137 0.46137 0.30426 1.00000
  Cr1 Cr 0.04545 0.04545 0.36006 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.95455 0.95455 0.63994 1.00000
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