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Pr2MgRuAu

Alexandria ALEX

Alex-ID: agm040679278 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr2MgRuAu
Alex-ID
agm040679278
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
248.33
ų
Cell a
4.2136
Å
Cell b
7.7199
Å
Cell c
8.0778
Å
α angle
70.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2MgRuAu
Pr
4.00 · 40.0%
Mg
2.00 · 20.0%
Ru
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4305
eV/atom
Corrected total energy
-51.7360
eV
Raw total energy
-51.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
8.3583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

PrMgAu PrRu2 Pr7Ru3

Computed at

2024-10-14 08:31:55.501093

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: agm040679278).

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 agm040679278
data_agm040679278
_cell_length_a     4.21363
_cell_length_b     7.71989
_cell_length_c     8.07783
_cell_angle_alpha  70.92432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.33316
_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
  Pr1 Pr 0.75000 0.85339 0.39550 1.00000
  Pr2 Pr 0.75000 0.46247 0.20913 1.00000
  Pr3 Pr 0.25000 0.14661 0.60450 1.00000
  Pr4 Pr 0.25000 0.53753 0.79087 1.00000
  Mg1 Mg 0.25000 0.83788 0.06476 1.00000
  Mg2 Mg 0.75000 0.16212 0.93524 1.00000
  Ru1 Ru 0.25000 0.58006 0.40267 1.00000
  Ru2 Ru 0.75000 0.41994 0.59733 1.00000
  Au1 Au 0.25000 0.16325 0.17425 1.00000
  Au2 Au 0.75000 0.83675 0.82575 1.00000
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