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Sr3Ca(HfAs2)4

Alexandria ALEX

Alex-ID: agm045693072 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Ca(HfAs2)4
Alex-ID
agm045693072
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.34
ų
Cell a
8.4112
Å
Cell b
8.4112
Å
Cell c
8.4112
Å
α angle
56.86
°
β angle
56.86
°
γ angle
56.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca(HfAs2)4
Sr
3.00 · 18.8%
Ca
1.00 · 6.3%
Hf
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.1167
eV/atom
Corrected total energy
-101.9470
eV
Raw total energy
-101.9470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
2.1757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CaHfAs2 SrHfAs2

Computed at

2025-02-01 21:05:26

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: agm045693072).

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 agm045693072
data_agm045693072
_cell_length_a     8.41116
_cell_length_b     8.41116
_cell_length_c     8.41116
_cell_angle_alpha  56.86486
_cell_angle_beta   56.86486
_cell_angle_gamma  56.86486
_cell_volume       390.34007
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  As1 As 0.73994 0.23461 0.73994 1.00000
  As2 As 0.23461 0.73994 0.73994 1.00000
  As3 As 0.76286 0.76286 0.76286 1.00000
  As4 As 0.73994 0.73994 0.23461 1.00000
  As5 As 0.26006 0.26006 0.76539 1.00000
  As6 As 0.23714 0.23714 0.23714 1.00000
  As7 As 0.76539 0.26006 0.26006 1.00000
  As8 As 0.26006 0.76539 0.26006 1.00000
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