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Ca2Hf(ZnAs2)2

Alexandria ALEX

Alex-ID: agm011473025 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Hf(ZnAs2)2
Alex-ID
agm011473025
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.72
ų
Cell a
7.5874
Å
Cell b
7.5874
Å
Cell c
7.2440
Å
α angle
68.40
°
β angle
68.40
°
γ angle
30.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Hf(ZnAs2)2
Ca
2.00 · 22.2%
Hf
1.00 · 11.1%
Zn
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.8013
eV/atom
Corrected total energy
-42.3235
eV
Raw total energy
-42.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1457
eV
DOS at Fermi level
1.1096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_165_spg12

Decomposition

CaHfAs2 Ca(ZnAs)2

Computed at

2024-04-21 09:37:47.097372

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: agm011473025).

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 agm011473025
data_agm011473025
_cell_length_a     7.58743
_cell_length_b     7.58743
_cell_length_c     7.24404
_cell_angle_alpha  68.40185
_cell_angle_beta   68.40185
_cell_angle_gamma  30.33834
_cell_volume       194.72424
_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 0.86996 0.86996 0.07005 1.00000
  Ca2 Ca 0.13004 0.13004 0.92995 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.32331 0.32331 0.48986 1.00000
  Zn2 Zn 0.67669 0.67669 0.51014 1.00000
  As1 As 0.79442 0.79442 0.71783 1.00000
  As2 As 0.20558 0.20558 0.28217 1.00000
  As3 As 0.49451 0.49451 0.24002 1.00000
  As4 As 0.50549 0.50549 0.75998 1.00000
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