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AcPm2MgAu4

Alexandria ALEX

Alex-ID: agm004804232 · Space group: R-3m (#166)

Basic Information

Formula
AcPm2MgAu4
Alex-ID
agm004804232
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.74
ų
Cell a
5.1392
Å
Cell b
5.1392
Å
Cell c
9.3473
Å
α angle
74.04
°
β angle
74.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2MgAu4
Ac
1.00 · 12.5%
Pm
2.00 · 25.0%
Mg
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.7464
eV/atom
Corrected total energy
-34.2851
eV
Raw total energy
-34.2851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

AcMgAu2 PmAu

Computed at

2022-07-17 03:36:14.230731

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: agm004804232).

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 agm004804232
data_agm004804232
_cell_length_a     5.13916
_cell_length_b     5.13916
_cell_length_c     9.34728
_cell_angle_alpha  74.04388
_cell_angle_beta   74.04388
_cell_angle_gamma  60.00000
_cell_volume       202.73881
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.76355 0.76355 0.70934 1.00000
  Pm2 Pm 0.23645 0.23645 0.29066 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39350 0.39350 0.81951 1.00000
  Au2 Au 0.87821 0.87821 0.36538 1.00000
  Au3 Au 0.12179 0.12179 0.63462 1.00000
  Au4 Au 0.60650 0.60650 0.18049 1.00000
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