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PmBe5Au7

Alexandria ALEX

Alex-ID: agm003679933 · Space group: Imm2 (#44)

Basic Information

Formula
PmBe5Au7
Alex-ID
agm003679933
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
199.69
ų
Cell a
5.0411
Å
Cell b
6.7798
Å
Cell c
6.7798
Å
α angle
81.97
°
β angle
68.17
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBe5Au7
Pm
1.00 · 7.7%
Be
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-49.8303
eV
Raw total energy
-49.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
4.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

PmBe3Au5 BeAu

Computed at

2022-04-10 05:54:57.145905

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: agm003679933).

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 agm003679933
data_agm003679933
_cell_length_a     5.04112
_cell_length_b     6.77979
_cell_length_c     6.77979
_cell_angle_alpha  81.97023
_cell_angle_beta   68.17482
_cell_angle_gamma  68.17482
_cell_volume       199.69050
_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 0.99087 0.00913 0.00913 1.00000
  Be1 Be 0.50125 0.98785 0.49739 1.00000
  Be2 Be 0.01351 0.98785 0.49739 1.00000
  Be3 Be 0.50125 0.49739 0.98785 1.00000
  Be4 Be 0.01351 0.49739 0.98785 1.00000
  Be5 Be 0.73106 0.76894 0.76894 1.00000
  Au1 Au 0.64756 0.35244 0.35244 1.00000
  Au2 Au 0.32180 0.67820 0.67820 1.00000
  Au3 Au 0.97210 0.36924 0.68657 1.00000
  Au4 Au 0.97210 0.68657 0.36924 1.00000
  Au5 Au 0.27243 0.22757 0.22757 1.00000
  Au6 Au 0.53129 0.77264 0.16477 1.00000
  Au7 Au 0.53129 0.16477 0.77264 1.00000
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