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Sr3(CaHo2)2

Alexandria ALEX

Alex-ID: agm012432985 · Space group: P-1 (#2)

Basic Information

Formula
Sr3(CaHo2)2
Alex-ID
agm012432985
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
351.92
ų
Cell a
6.4819
Å
Cell b
6.6858
Å
Cell c
8.5526
Å
α angle
81.96
°
β angle
74.99
°
γ angle
81.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CaHo2)2
Sr
3.00 · 33.3%
Ca
2.00 · 22.2%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
0.2083
eV/atom
Corrected total energy
-25.5123
eV
Raw total energy
-25.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
16.5095
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B3C4_12_spg189

Decomposition

Sr Ca Ho

Computed at

2024-06-28 22:20:34.835969

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: agm012432985).

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 agm012432985
data_agm012432985
_cell_length_a     6.48193
_cell_length_b     6.68581
_cell_length_c     8.55264
_cell_angle_alpha  81.96332
_cell_angle_beta   74.98988
_cell_angle_gamma  81.30948
_cell_volume       351.91588
_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 0.87128 0.77008 0.46500 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.12872 0.22992 0.53500 1.00000
  Ca1 Ca 0.55737 0.12370 0.77390 1.00000
  Ca2 Ca 0.44263 0.87630 0.22610 1.00000
  Ho1 Ho 0.76791 0.55120 0.90596 1.00000
  Ho2 Ho 0.67050 0.35657 0.30631 1.00000
  Ho3 Ho 0.32950 0.64343 0.69369 1.00000
  Ho4 Ho 0.23209 0.44880 0.09404 1.00000
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