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Ce3(AsPd)4

Alexandria ALEX

Alex-ID: agm005702149 · Space group: Immm (#71)

Basic Information

Formula
Ce3(AsPd)4
Alex-ID
agm005702149
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.71
ų
Cell a
4.3076
Å
Cell b
4.0840
Å
Cell c
13.1688
Å
α angle
98.92
°
β angle
99.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(AsPd)4
Ce
3.00 · 27.3%
As
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.9742
eV/atom
Corrected total energy
-67.8867
eV
Raw total energy
-67.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
18.3101
Total magnetisation
2.0393
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ce3(AsPd)4

Computed at

2023-06-29 20:01:48.578732

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: agm005702149).

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 agm005702149
data_agm005702149
_cell_length_a     4.30763
_cell_length_b     4.08401
_cell_length_c     13.16880
_cell_angle_alpha  98.92051
_cell_angle_beta   99.41326
_cell_angle_gamma  90.00000
_cell_volume       225.71045
_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 0.35013 0.85013 0.70026 1.00000
  Ce2 Ce 0.64987 0.14987 0.29974 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80865 0.30865 0.61730 1.00000
  As2 As 0.44968 0.44968 0.89936 1.00000
  As3 As 0.55032 0.55032 0.10064 1.00000
  As4 As 0.19135 0.69135 0.38270 1.00000
  Pd1 Pd 0.25310 0.25310 0.50619 1.00000
  Pd2 Pd 0.09534 0.59534 0.19067 1.00000
  Pd3 Pd 0.90466 0.40466 0.80933 1.00000
  Pd4 Pd 0.74690 0.74690 0.49381 1.00000
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