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Cr2SbPd8

Alexandria ALEX

Alex-ID: agm005991950 · Space group: Immm (#71)

Basic Information

Formula
Cr2SbPd8
Alex-ID
agm005991950
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.45
ų
Cell a
4.2339
Å
Cell b
7.0124
Å
Cell c
7.2177
Å
α angle
119.06
°
β angle
107.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2SbPd8
Cr
2.00 · 18.2%
Sb
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-65.9880
eV
Raw total energy
-65.9880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.6937
Total magnetisation
6.3418
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Sb7Pd20 Cr3Pd5 CrPd3

Computed at

2023-09-26 12:43:53

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: agm005991950).

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 agm005991950
data_agm005991950
_cell_length_a     4.23388
_cell_length_b     7.01238
_cell_length_c     7.21767
_cell_angle_alpha  119.06355
_cell_angle_beta   107.05562
_cell_angle_gamma  90.00000
_cell_volume       176.44677
_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
  Cr1 Cr 0.19389 0.69387 0.38778 1.00000
  Cr2 Cr 0.80611 0.30613 0.61222 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.65571 0.87301 0.31143 1.00000
  Pd2 Pd 0.34430 0.56159 0.68860 1.00000
  Pd3 Pd 0.15214 0.15216 0.30428 1.00000
  Pd4 Pd 0.99999 0.30928 0.99998 1.00000
  Pd5 Pd 0.84786 0.84784 0.69572 1.00000
  Pd6 Pd 0.65570 0.43841 0.31139 1.00000
  Pd7 Pd 0.34429 0.12699 0.68857 1.00000
  Pd8 Pd 0.00001 0.69072 0.00002 1.00000
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