Navigation

HEAS Data Platform · Materials Science Database

CsCa9Pd2

Alexandria ALEX

Alex-ID: agm101856437 · Space group: P6/mmm (#191)

Basic Information

Formula
CsCa9Pd2
Alex-ID
agm101856437
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
482.78
ų
Cell a
11.1692
Å
Cell b
11.1692
Å
Cell c
4.4686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa9Pd2
Cs
1.00 · 8.3%
Ca
9.00 · 75.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-31.8345
eV
Raw total energy
-31.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_94_spg191

Decomposition

Ca3Pd Cs Ca

Computed at

2025-05-19 05:36:37

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: agm101856437).

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 agm101856437
data_agm101856437
_cell_length_a     11.16921
_cell_length_b     11.16921
_cell_length_c     4.46863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       482.78082
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.22160 0.77840 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.22160 0.44319 0.50000 1.00000
  Ca5 Ca 0.77840 0.22160 0.50000 1.00000
  Ca6 Ca 0.44319 0.22160 0.50000 1.00000
  Ca7 Ca 0.77840 0.55681 0.50000 1.00000
  Ca8 Ca 0.50000 0.00000 0.00000 1.00000
  Ca9 Ca 0.55681 0.77840 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
Get direct link