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PmY2(MgAu2)3

Alexandria ALEX

Alex-ID: agm044856746 · Space group: Immm (#71)

Basic Information

Formula
PmY2(MgAu2)3
Alex-ID
agm044856746
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
255.94
ų
Cell a
8.6266
Å
Cell b
8.6266
Å
Cell c
8.6266
Å
α angle
147.07
°
β angle
132.29
°
γ angle
59.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2(MgAu2)3
Pm
1.00 · 8.3%
Y
2.00 · 16.7%
Mg
3.00 · 25.0%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.7656
eV/atom
Corrected total energy
-51.3124
eV
Raw total energy
-51.3124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

PmMgAu2 YMgAu2

Computed at

2025-03-01 08:00:50

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: agm044856746).

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 agm044856746
data_agm044856746
_cell_length_a     8.62656
_cell_length_b     8.62656
_cell_length_c     8.62656
_cell_angle_alpha  147.07017
_cell_angle_beta   132.29113
_cell_angle_gamma  59.18719
_cell_volume       255.93934
_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 0.50000 1.00000
  Y1 Y 0.66712 0.16712 0.50000 1.00000
  Y2 Y 0.33288 0.83288 0.50000 1.00000
  Mg1 Mg 0.83324 0.83324 0.00000 1.00000
  Mg2 Mg 0.16676 0.16676 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.07880 0.33085 0.74795 1.00000
  Au2 Au 0.26469 0.00000 0.26469 1.00000
  Au3 Au 0.92120 0.66915 0.25205 1.00000
  Au4 Au 0.41710 0.66915 0.74795 1.00000
  Au5 Au 0.73531 0.00000 0.73531 1.00000
  Au6 Au 0.58290 0.33085 0.25205 1.00000
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