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PmEr5Au6

Alexandria ALEX

Alex-ID: agm006106986 · Space group: Immm (#71)

Basic Information

Formula
PmEr5Au6
Alex-ID
agm006106986
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.79
ų
Cell a
5.0915
Å
Cell b
7.1110
Å
Cell c
8.8312
Å
α angle
113.74
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr5Au6
Er
5.00 · 41.7%
Au
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.8627
eV/atom
Corrected total energy
-57.5811
eV
Raw total energy
-57.5811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.9273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ErAu PmAu

Computed at

2023-09-03 09:36:54.837832

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: agm006106986).

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 agm006106986
data_agm006106986
_cell_length_a     5.09154
_cell_length_b     7.11102
_cell_length_c     8.83122
_cell_angle_alpha  113.74144
_cell_angle_beta   106.75464
_cell_angle_gamma  89.99940
_cell_volume       277.79202
_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
  Er1 Er 0.66550 0.16549 0.33099 1.00000
  Er2 Er 0.33241 0.33241 0.66482 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66759 0.66759 0.33518 1.00000
  Er5 Er 0.33450 0.83451 0.66901 1.00000
  Au1 Au 0.82878 0.57227 0.65763 1.00000
  Au2 Au 0.82885 0.08535 0.65763 1.00000
  Au3 Au 0.50000 0.73622 0.00000 1.00000
  Au4 Au 0.50000 0.26378 1.00000 1.00000
  Au5 Au 0.17115 0.91465 0.34237 1.00000
  Au6 Au 0.17122 0.42773 0.34237 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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