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Ba2SrHo2Cu2PtO10

Alexandria ALEX

Alex-ID: agm010372142 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2SrHo2Cu2PtO10
Alex-ID
agm010372142
Elements
6
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.31
ų
Cell a
6.8812
Å
Cell b
6.8812
Å
Cell c
7.4611
Å
α angle
75.83
°
β angle
75.83
°
γ angle
49.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrHo2Cu2PtO10
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Ho
2.00 · 11.1%
Cu
2.00 · 11.1%
Pt
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.5463
eV/atom
Corrected total energy
-124.5161
eV
Raw total energy
-117.4932
eV

Electronic Structure

Indirect band gap
0.4701
eV
Direct band gap
0.5444
eV
DOS at Fermi level
-0.3146
Total magnetisation
2.0029
μB

Additional Information

Prototype ID

ABC2D2E2F10_6_spg12

Decomposition

SrCuO2 Ba3HoPt2O9 Ba2HoPtO6 Ba2(CuO2)3 CuPt Ho2O3

Computed at

2024-04-13 20:48:04

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: agm010372142).

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 agm010372142
data_agm010372142
_cell_length_a     6.88119
_cell_length_b     6.88119
_cell_length_c     7.46112
_cell_angle_alpha  75.83205
_cell_angle_beta   75.83205
_cell_angle_gamma  49.66211
_cell_volume       259.31282
_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
  Ba1 Ba 0.65145 0.65145 0.96486 1.00000
  Ba2 Ba 0.34855 0.34855 0.03514 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.19015 0.19015 0.62485 1.00000
  Ho2 Ho 0.80985 0.80985 0.37515 1.00000
  Cu1 Cu 0.08394 0.08394 0.30946 1.00000
  Cu2 Cu 0.91606 0.91606 0.69054 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.79428 0.24370 0.77888 1.00000
  O2 O 0.20572 0.75630 0.22112 1.00000
  O3 O 0.75630 0.20572 0.22112 1.00000
  O4 O 0.24370 0.79428 0.77888 1.00000
  O5 O 0.16857 0.16857 0.94515 1.00000
  O6 O 0.83143 0.83143 0.05485 1.00000
  O7 O 0.06070 0.58800 0.61564 1.00000
  O8 O 0.93930 0.41200 0.38436 1.00000
  O9 O 0.41200 0.93930 0.38436 1.00000
  O10 O 0.58800 0.06070 0.61564 1.00000
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