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CaB6(IrPt)2

Alexandria ALEX

Alex-ID: agm004575293 · Space group: C2/m (#12)

Basic Information

Formula
CaB6(IrPt)2
Alex-ID
agm004575293
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.55
ų
Cell a
5.4503
Å
Cell b
6.0339
Å
Cell c
6.8264
Å
α angle
112.16
°
β angle
89.98
°
γ angle
63.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB6(IrPt)2
Ca
1.00 · 9.1%
B
6.00 · 54.5%
Ir
2.00 · 18.2%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3428
eV/atom
Formation energy
-0.0465
eV/atom
Corrected total energy
-72.4765
eV
Raw total energy
-72.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1643
eV
DOS at Fermi level
3.0243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_345_spg12

Decomposition

Ca(BIr)4 CaB6 BPt2

Computed at

2022-06-23 06:28:04.821134

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: agm004575293).

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 agm004575293
data_agm004575293
_cell_length_a     5.45030
_cell_length_b     6.03385
_cell_length_c     6.82643
_cell_angle_alpha  112.15874
_cell_angle_beta   89.98126
_cell_angle_gamma  63.17476
_cell_volume       181.54822
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  B1 B 0.42130 0.47313 0.88204 1.00000
  B2 B 0.89434 0.52688 0.11796 1.00000
  B3 B 0.06129 0.87741 0.55071 1.00000
  B4 B 0.10566 0.47312 0.88204 1.00000
  B5 B 0.93871 0.12259 0.44929 1.00000
  B6 B 0.57870 0.52687 0.11796 1.00000
  Ir1 Ir 0.85611 0.28777 0.78469 1.00000
  Ir2 Ir 0.14389 0.71223 0.21531 1.00000
  Pt1 Pt 0.10668 0.78693 0.81042 1.00000
  Pt2 Pt 0.89332 0.21307 0.18958 1.00000
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