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CePm5Au6

Alexandria ALEX

Alex-ID: agm006106958 · Space group: Cmmm (#65)

Basic Information

Formula
CePm5Au6
Alex-ID
agm006106958
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.12
ų
Cell a
5.2491
Å
Cell b
7.3300
Å
Cell c
8.3198
Å
α angle
90.00
°
β angle
108.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm5Au6
Au
6.00 · 50.0%
Ce
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.7471
eV/atom
Corrected total energy
-58.3164
eV
Raw total energy
-58.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.9881
Total magnetisation
1.0704
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmAu CeAu

Computed at

2023-08-24 03:01:49.104503

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: agm006106958).

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 agm006106958
data_agm006106958
_cell_length_a     5.24908
_cell_length_b     7.33002
_cell_length_c     8.31985
_cell_angle_alpha  89.99989
_cell_angle_beta   108.75548
_cell_angle_gamma  90.00003
_cell_volume       303.11531
_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 0.83498 0.74902 0.66562 1.00000
  Au2 Au 0.83498 0.25096 0.66563 1.00000
  Au3 Au 0.50000 0.25033 0.99999 1.00000
  Au4 Au 0.50000 0.74967 0.00001 1.00000
  Au5 Au 0.16502 0.74904 0.33437 1.00000
  Au6 Au 0.16502 0.25098 0.33438 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66506 0.50001 0.33253 1.00000
  Pm2 Pm 0.33407 0.99999 0.66610 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66593 0.00001 0.33390 1.00000
  Pm5 Pm 0.33494 0.49999 0.66747 1.00000
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