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SrHoZr2(Cr8Cu3)2

Alexandria ALEX

Alex-ID: agm010776895 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SrHoZr2(Cr8Cu3)2
Alex-ID
agm010776895
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
385.46
ų
Cell a
6.7177
Å
Cell b
6.7177
Å
Cell c
12.4791
Å
α angle
90.65
°
β angle
90.65
°
γ angle
43.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHoZr2(Cr8Cu3)2
Sr
1.00 · 3.8%
Ho
1.00 · 3.8%
Zr
2.00 · 7.7%
Cr
16.00 · 61.5%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.4024
eV/atom
Formation energy
0.3441
eV/atom
Corrected total energy
-193.3523
eV
Raw total energy
-193.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
22.1232
Total magnetisation
6.9753
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Zr3Cu8 HoCu2 SrCu Zr7Cu10 Cr

Computed at

2024-05-28 20:49:12.543603

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: agm010776895).

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 agm010776895
data_agm010776895
_cell_length_a     6.71768
_cell_length_b     6.71768
_cell_length_c     12.47914
_cell_angle_alpha  90.64752
_cell_angle_beta   90.64752
_cell_angle_gamma  43.19870
_cell_volume       385.46441
_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
  Sr1 Sr 0.50150 0.50150 0.49851 1.00000
  Ho1 Ho 0.00254 0.00254 0.99747 1.00000
  Zr1 Zr 0.69637 0.69637 0.29879 1.00000
  Zr2 Zr 0.19782 0.19782 0.80661 1.00000
  Cr1 Cr 0.59860 0.59860 0.10368 1.00000
  Cr2 Cr 0.10510 0.10510 0.61005 1.00000
  Cr3 Cr 0.89132 0.89132 0.39378 1.00000
  Cr4 Cr 0.39483 0.39483 0.90194 1.00000
  Cr5 Cr 0.11909 0.11909 0.37885 1.00000
  Cr6 Cr 0.61762 0.61762 0.88509 1.00000
  Cr7 Cr 0.37362 0.37362 0.12381 1.00000
  Cr8 Cr 0.87303 0.87303 0.62897 1.00000
  Cr9 Cr 0.24442 0.74598 0.24719 1.00000
  Cr10 Cr 0.74709 0.24428 0.76013 1.00000
  Cr11 Cr 0.74598 0.24442 0.24719 1.00000
  Cr12 Cr 0.24428 0.74709 0.76013 1.00000
  Cr13 Cr 0.99729 0.49716 0.50379 1.00000
  Cr14 Cr 0.49501 0.99623 0.00539 1.00000
  Cr15 Cr 0.49716 0.99729 0.50379 1.00000
  Cr16 Cr 0.99623 0.49501 0.00539 1.00000
  Cu1 Cu 0.32168 0.32168 0.32681 1.00000
  Cu2 Cu 0.82400 0.82400 0.83669 1.00000
  Cu3 Cu 0.16588 0.16588 0.17334 1.00000
  Cu4 Cu 0.67033 0.67033 0.68113 1.00000
  Cu5 Cu 0.84001 0.84001 0.15800 1.00000
  Cu6 Cu 0.33913 0.33913 0.66345 1.00000
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