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Ba2CaTm2Cu2PtO10

Alexandria ALEX

Alex-ID: agm010377480 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba2CaTm2Cu2PtO10
Alex-ID
agm010377480
Elements
6
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
256.26
ų
Cell a
6.7851
Å
Cell b
6.7851
Å
Cell c
7.4456
Å
α angle
76.04
°
β angle
76.04
°
γ angle
50.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaTm2Cu2PtO10
Ba
2.00 · 11.1%
Ca
1.00 · 5.6%
Tm
2.00 · 11.1%
Cu
2.00 · 11.1%
Pt
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-2.5156
eV/atom
Corrected total energy
-124.0614
eV
Raw total energy
-117.0385
eV

Electronic Structure

Indirect band gap
0.4184
eV
Direct band gap
0.4442
eV
DOS at Fermi level
-0.1246
Total magnetisation
2.0297
μB

Additional Information

Prototype ID

ABC2D2E2F10_15_spg8

Decomposition

Ba3TmPt2O9 Ba2(CuO2)3 CaCu3O4 Ba3CaPtO6 CuPt Tm2O3

Computed at

2024-07-11 08:18:30.580472

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: agm010377480).

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 agm010377480
data_agm010377480
_cell_length_a     6.78509
_cell_length_b     6.78509
_cell_length_c     7.44563
_cell_angle_alpha  76.04068
_cell_angle_beta   76.04068
_cell_angle_gamma  50.87649
_cell_volume       256.25922
_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 0.49958 0.49958 0.49169 1.00000
  Ba2 Ba 0.35014 0.35014 0.04157 1.00000
  Ca1 Ca 0.68371 0.68371 0.89557 1.00000
  Tm1 Tm 0.80746 0.80746 0.37344 1.00000
  Tm2 Tm 0.18636 0.18636 0.63164 1.00000
  Cu1 Cu 0.08735 0.08735 0.30395 1.00000
  Cu2 Cu 0.91758 0.91758 0.69458 1.00000
  Pt1 Pt 0.99635 0.99635 0.00296 1.00000
  O1 O 0.75668 0.19365 0.22413 1.00000
  O2 O 0.19365 0.75668 0.22413 1.00000
  O3 O 0.24781 0.79953 0.78167 1.00000
  O4 O 0.79953 0.24781 0.78167 1.00000
  O5 O 0.82017 0.82017 0.05250 1.00000
  O6 O 0.16612 0.16612 0.95266 1.00000
  O7 O 0.40932 0.95620 0.38517 1.00000
  O8 O 0.95620 0.40932 0.38517 1.00000
  O9 O 0.58917 0.03252 0.63879 1.00000
  O10 O 0.03252 0.58917 0.63879 1.00000
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