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Ce2In16Pd7

Alexandria ALEX

Alex-ID: agm008080486 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce2In16Pd7
Alex-ID
agm008080486
Elements
3
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
567.82
ų
Cell a
11.9260
Å
Cell b
11.9260
Å
Cell c
4.5273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2In16Pd7
Ce
2.00 · 8.0%
In
16.00 · 64.0%
Pd
7.00 · 28.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.4169
eV/atom
Corrected total energy
-102.9552
eV
Raw total energy
-102.9552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
21.6360
Total magnetisation
1.6301
μB

Additional Information

Prototype ID

A2B7C16_2_spg65

Decomposition

Ce(In2Pd)2 CeIn5Pd In3Pd2

Computed at

2025-03-02 01:22:50

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: agm008080486).

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 agm008080486
data_agm008080486
_cell_length_a     11.92601
_cell_length_b     11.92601
_cell_length_c     4.52725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.13638
_cell_volume       567.81784
_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
  Ce1 Ce 0.17213 0.17213 0.50000 1.00000
  Ce2 Ce 0.82787 0.82787 0.50000 1.00000
  In1 In 0.37076 0.37076 0.00000 1.00000
  In2 In 0.62924 0.62924 0.00000 1.00000
  In3 In 0.48442 0.25674 0.50000 1.00000
  In4 In 0.51558 0.74326 0.50000 1.00000
  In5 In 0.25674 0.48442 0.50000 1.00000
  In6 In 0.74326 0.51558 0.50000 1.00000
  In7 In 0.58959 0.14234 0.00000 1.00000
  In8 In 0.41041 0.85766 0.00000 1.00000
  In9 In 0.14234 0.58959 0.00000 1.00000
  In10 In 0.85766 0.41041 0.00000 1.00000
  In11 In 0.71181 0.03768 0.50000 1.00000
  In12 In 0.28819 0.96232 0.50000 1.00000
  In13 In 0.03768 0.71181 0.50000 1.00000
  In14 In 0.96232 0.28819 0.50000 1.00000
  In15 In 0.07455 0.92545 0.00000 1.00000
  In16 In 0.92545 0.07455 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.72523 0.27477 0.50000 1.00000
  Pd3 Pd 0.27477 0.72523 0.50000 1.00000
  Pd4 Pd 0.33435 0.11505 0.00000 1.00000
  Pd5 Pd 0.66565 0.88495 0.00000 1.00000
  Pd6 Pd 0.11505 0.33435 0.00000 1.00000
  Pd7 Pd 0.88495 0.66565 0.00000 1.00000
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