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CePmAu4

Alexandria ALEX

Alex-ID: agm014126589 · Space group: Cmmm (#65)

Basic Information

Formula
CePmAu4
Alex-ID
agm014126589
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.45
ų
Cell a
5.3826
Å
Cell b
5.3826
Å
Cell c
5.4399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmAu4
Ce
1.00 · 16.7%
Pm
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.7255
eV/atom
Corrected total energy
-28.1470
eV
Raw total energy
-28.1470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.3294
Total magnetisation
0.8636
μB

Additional Information

Prototype ID

ABC4_72_spg82

Decomposition

PmAu2 CeAu2

Computed at

2024-12-08 05:29:56

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: agm014126589).

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 agm014126589
data_agm014126589
_cell_length_a     5.38263
_cell_length_b     5.38263
_cell_length_c     5.43994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.30062
_cell_volume       137.44588
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.16646 0.83354 0.50000 1.00000
  Au2 Au 0.83354 0.16646 0.50000 1.00000
  Au3 Au 0.33413 0.66587 0.00000 1.00000
  Au4 Au 0.66587 0.33413 0.00000 1.00000
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