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Ce5PmAu6

Alexandria ALEX

Alex-ID: agm006106954 · Space group: Immm (#71)

Basic Information

Formula
Ce5PmAu6
Alex-ID
agm006106954
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.85
ų
Cell a
5.2052
Å
Cell b
7.4586
Å
Cell c
9.0071
Å
α angle
65.54
°
β angle
73.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PmAu6
Au
6.00 · 50.0%
Ce
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-61.5591
eV
Raw total energy
-61.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
35.7585
Total magnetisation
5.3643
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmAu CeAu

Computed at

2023-08-23 09:35:38.967414

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: agm006106954).

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 agm006106954
data_agm006106954
_cell_length_a     5.20521
_cell_length_b     7.45858
_cell_length_c     9.00705
_cell_angle_alpha  65.54267
_cell_angle_beta   73.20638
_cell_angle_gamma  89.99892
_cell_volume       301.84890
_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
  Au1 Au 0.83565 0.59530 0.33236 1.00000
  Au2 Au 0.83566 0.07233 0.33231 1.00000
  Au3 Au 0.49995 0.77031 0.00006 1.00000
  Au4 Au 0.50005 0.22969 0.99994 1.00000
  Au5 Au 0.16434 0.92767 0.66769 1.00000
  Au6 Au 0.16435 0.40470 0.66764 1.00000
  Ce1 Ce 0.67363 0.17507 0.64979 1.00000
  Ce2 Ce 0.34380 0.34242 0.31512 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.65620 0.65758 0.68488 1.00000
  Ce5 Ce 0.32637 0.82493 0.35021 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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