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Ce2PmAu3

Alexandria ALEX

Alex-ID: agm003418983 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2PmAu3
Alex-ID
agm003418983
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.86
ų
Cell a
4.5497
Å
Cell b
6.3344
Å
Cell c
11.3631
Å
α angle
90.00
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmAu3
Ce
4.00 · 33.3%
Pm
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-0.5507
eV/atom
Corrected total energy
-59.5098
eV
Raw total energy
-59.5098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.4068
Total magnetisation
4.3487
μB

Additional Information

Prototype ID

AB2C3_877_spg63

Decomposition

PmAu CeAu

Computed at

2022-02-12 20:52:48.571874

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: agm003418983).

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 agm003418983
data_agm003418983
_cell_length_a     4.54974
_cell_length_b     6.33442
_cell_length_c     11.36315
_cell_angle_alpha  90.00000
_cell_angle_beta   101.54848
_cell_angle_gamma  90.00000
_cell_volume       320.85548
_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 0.14363 0.75000 0.28726 1.00000
  Ce2 Ce 0.85637 0.25000 0.71274 1.00000
  Ce3 Ce 0.97870 0.75000 0.95740 1.00000
  Ce4 Ce 0.02130 0.25000 0.04260 1.00000
  Pm1 Pm 0.31872 0.75000 0.63743 1.00000
  Pm2 Pm 0.68128 0.25000 0.36257 1.00000
  Au1 Au 0.43131 0.47533 0.86262 1.00000
  Au2 Au 0.56869 0.52467 0.13738 1.00000
  Au3 Au 0.43131 0.02467 0.86262 1.00000
  Au4 Au 0.56869 0.97533 0.13738 1.00000
  Au5 Au 0.73332 0.75000 0.46663 1.00000
  Au6 Au 0.26668 0.25000 0.53337 1.00000
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