Navigation

HEAS Data Platform · Materials Science Database

Sr2Ca(HfAs2)3

Alexandria ALEX

Alex-ID: agm048997672 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ca(HfAs2)3
Alex-ID
agm048997672
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.87
ų
Cell a
6.9284
Å
Cell b
6.9284
Å
Cell c
7.3672
Å
α angle
80.98
°
β angle
99.02
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca(HfAs2)3
Sr
2.00 · 16.7%
Ca
1.00 · 8.3%
Hf
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.1194
eV/atom
Corrected total energy
-76.5711
eV
Raw total energy
-76.5711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3534
eV
DOS at Fermi level
1.8756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

CaHfAs2 SrHfAs2

Computed at

2025-01-22 07:39:39

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: agm048997672).

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 agm048997672
data_agm048997672
_cell_length_a     6.92842
_cell_length_b     6.92842
_cell_length_c     7.36722
_cell_angle_alpha  80.98210
_cell_angle_beta   99.01791
_cell_angle_gamma  60.01088
_cell_volume       290.86780
_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 0.33375 0.33375 0.50000 1.00000
  Sr2 Sr 0.66625 0.66625 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.16784 0.16784 0.00000 1.00000
  Hf2 Hf 0.83216 0.83216 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  As1 As 0.42313 0.90513 0.78488 1.00000
  As2 As 0.23283 0.76717 0.21434 1.00000
  As3 As 0.57687 0.09487 0.21512 1.00000
  As4 As 0.09487 0.57687 0.78488 1.00000
  As5 As 0.76717 0.23283 0.78566 1.00000
  As6 As 0.90513 0.42313 0.21512 1.00000
Get direct link