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Ca8OsPd4

Alexandria ALEX

Alex-ID: agm097747501 · Space group: P1 (#1)

Basic Information

Formula
Ca8OsPd4
Alex-ID
agm097747501
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
365.64
ų
Cell a
4.9828
Å
Cell b
8.6532
Å
Cell c
9.5120
Å
α angle
63.07
°
β angle
90.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8OsPd4
Ca
8.00 · 61.5%
Os
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-51.6415
eV
Raw total energy
-51.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
7.8658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Ca7Pd3 Ca3Pd2 Os

Computed at

2025-06-02 15:24:48

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: agm097747501).

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 agm097747501
data_agm097747501
_cell_length_a     4.98282
_cell_length_b     8.65317
_cell_length_c     9.51199
_cell_angle_alpha  63.06613
_cell_angle_beta   90.04781
_cell_angle_gamma  90.01467
_cell_volume       365.64328
_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 0.28914 0.19023 0.17346 1.00000
  Ca2 Ca 0.27793 0.64556 0.12543 1.00000
  Ca3 Ca 0.25850 0.74995 0.60449 1.00000
  Ca4 Ca 0.27591 0.12562 0.67678 1.00000
  Ca5 Ca 0.75947 0.80331 0.31178 1.00000
  Ca6 Ca 0.77962 0.35429 0.39610 1.00000
  Ca7 Ca 0.74874 0.36259 0.80116 1.00000
  Ca8 Ca 0.76631 0.81096 0.85420 1.00000
  Os1 Os 0.50962 0.00903 0.99536 1.00000
  Pd1 Pd 0.01172 0.01485 0.99715 1.00000
  Pd2 Pd 0.78623 0.44739 0.06974 1.00000
  Pd3 Pd 0.27926 0.50631 0.47821 1.00000
  Pd4 Pd 0.75756 0.97990 0.51615 1.00000
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