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CaYZn4

Alexandria ALEX

Alex-ID: agm016311673 · Space group: Cmcm (#63)

Basic Information

Formula
CaYZn4
Alex-ID
agm016311673
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.84
ų
Cell a
7.2549
Å
Cell b
4.5212
Å
Cell c
8.5397
Å
α angle
90.00
°
β angle
115.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYZn4
Ca
2.00 · 16.7%
Y
2.00 · 16.7%
Zn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3501
eV/atom
Corrected total energy
-31.3572
eV
Raw total energy
-31.3572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_55_spg4

Decomposition

CaYZn4

Computed at

2024-12-05 00:06:19

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: agm016311673).

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 agm016311673
data_agm016311673
_cell_length_a     7.25495
_cell_length_b     4.52122
_cell_length_c     8.53972
_cell_angle_alpha  90.00000
_cell_angle_beta   115.01383
_cell_angle_gamma  90.00000
_cell_volume       253.84037
_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 0.88530 0.25000 0.77069 1.00000
  Ca2 Ca 0.11470 0.75000 0.22931 1.00000
  Y1 Y 0.36375 0.25000 0.72748 1.00000
  Y2 Y 0.63625 0.75000 0.27252 1.00000
  Zn1 Zn 0.26078 0.75000 0.91764 1.00000
  Zn2 Zn 0.05595 0.75000 0.58318 1.00000
  Zn3 Zn 0.34334 0.25000 0.08230 1.00000
  Zn4 Zn 0.47220 0.25000 0.41661 1.00000
  Zn5 Zn 0.73921 0.25000 0.08236 1.00000
  Zn6 Zn 0.65666 0.75000 0.91770 1.00000
  Zn7 Zn 0.94405 0.25000 0.41682 1.00000
  Zn8 Zn 0.52780 0.75000 0.58339 1.00000
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