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SrCa4Hf3ScO15

Alexandria ALEX

Alex-ID: agm010554615 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrCa4Hf3ScO15
Alex-ID
agm010554615
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
316.18
ų
Cell a
5.7583
Å
Cell b
5.7689
Å
Cell c
10.9564
Å
α angle
90.15
°
β angle
89.82
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa4Hf3ScO15
Sr
1.00 · 4.2%
Ca
4.00 · 16.7%
Hf
3.00 · 12.5%
Sc
1.00 · 4.2%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-3.3131
eV/atom
Corrected total energy
-199.7767
eV
Raw total energy
-189.2424
eV

Electronic Structure

Indirect band gap
0.8779
eV
Direct band gap
0.9094
eV
DOS at Fermi level
-0.1477
Total magnetisation
0.9938
μB

Additional Information

Prototype ID

ABC3D4E15_1_spg156

Decomposition

CaSc2O4 CaO8 CaHfO3 SrHfO3 CaO

Computed at

2024-06-24 11:30:09.482760

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: agm010554615).

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 agm010554615
data_agm010554615
_cell_length_a     5.75834
_cell_length_b     5.76891
_cell_length_c     10.95644
_cell_angle_alpha  90.15190
_cell_angle_beta   89.82046
_cell_angle_gamma  119.69211
_cell_volume       316.17507
_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 0.01452 0.01548 0.79485 1.00000
  Ca1 Ca 0.32412 0.64106 0.57475 1.00000
  Ca2 Ca 0.01804 0.02016 0.42332 1.00000
  Ca3 Ca 0.67284 0.33585 0.97904 1.00000
  Ca4 Ca 0.33236 0.65526 0.17836 1.00000
  Hf1 Hf 0.65566 0.33027 0.31282 1.00000
  Hf2 Hf 0.65482 0.33477 0.68243 1.00000
  Hf3 Hf 0.00173 0.99738 0.10838 1.00000
  Sc1 Sc 0.33959 0.67401 0.89154 1.00000
  O1 O 0.58826 0.01211 0.44178 1.00000
  O2 O 0.41652 0.43227 0.41407 1.00000
  O3 O 0.98098 0.58185 0.43731 1.00000
  O4 O 0.90787 0.65267 0.55725 1.00000
  O5 O 0.72632 0.07323 0.56265 1.00000
  O6 O 0.29816 0.22078 0.59529 1.00000
  O7 O 0.45806 0.03300 0.80057 1.00000
  O8 O 0.59194 0.59427 0.78075 1.00000
  O9 O 0.01126 0.44509 0.77615 1.00000
  O10 O 0.73669 0.65260 0.21116 1.00000
  O11 O 0.93764 0.25305 0.22891 1.00000
  O12 O 0.32279 0.04595 0.22730 1.00000
  O13 O 0.08008 0.74253 0.00556 1.00000
  O14 O 0.67090 0.92587 0.01022 1.00000
  O15 O 0.25886 0.33051 0.00555 1.00000
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