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PmBeZn2Au5

Alexandria ALEX

Alex-ID: agm005178539 · Space group: Immm (#71)

Basic Information

Formula
PmBeZn2Au5
Alex-ID
agm005178539
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.50
ų
Cell a
4.4998
Å
Cell b
6.0343
Å
Cell c
7.5431
Å
α angle
113.58
°
β angle
107.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBeZn2Au5
Pm
1.00 · 11.1%
Be
1.00 · 11.1%
Zn
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.2780
eV/atom
Corrected total energy
-29.9225
eV
Raw total energy
-29.9225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.0268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Pm(ZnAu2)2 BeAu

Computed at

2023-01-21 04:53:50.151962

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: agm005178539).

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 agm005178539
data_agm005178539
_cell_length_a     4.49983
_cell_length_b     6.03428
_cell_length_c     7.54314
_cell_angle_alpha  113.57720
_cell_angle_beta   107.35391
_cell_angle_gamma  90.00000
_cell_volume       177.50361
_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
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.19757 0.19757 0.39514 1.00000
  Zn2 Zn 0.80243 0.80243 0.60486 1.00000
  Au1 Au 0.63758 0.87782 0.27516 1.00000
  Au2 Au 0.36242 0.12218 0.72484 1.00000
  Au3 Au 0.36242 0.60266 0.72484 1.00000
  Au4 Au 0.63758 0.39734 0.27516 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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