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Mg2GaP2Ru5

Alexandria ALEX

Alex-ID: agm005134534 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2GaP2Ru5
Alex-ID
agm005134534
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
291.83
ų
Cell a
3.0810
Å
Cell b
9.7325
Å
Cell c
9.7325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaP2Ru5
Mg
4.00 · 20.0%
Ga
2.00 · 10.0%
P
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4494
eV/atom
Corrected total energy
-135.8229
eV
Raw total energy
-135.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.5646
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Mg2GaP2Ru5

Computed at

2022-07-14 22:49:14.260673

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: agm005134534).

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 agm005134534
data_agm005134534
_cell_length_a     3.08098
_cell_length_b     9.73247
_cell_length_c     9.73247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.83328
_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
  Mg1 Mg 0.00000 0.67212 0.17212 1.00000
  Mg2 Mg 0.00000 0.32788 0.82788 1.00000
  Mg3 Mg 0.00000 0.17212 0.32788 1.00000
  Mg4 Mg 0.00000 0.82788 0.67212 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.13100 0.63100 1.00000
  P2 P 0.00000 0.86900 0.36900 1.00000
  P3 P 0.00000 0.63100 0.86900 1.00000
  P4 P 0.00000 0.36900 0.13100 1.00000
  Ru1 Ru 0.50000 0.20600 0.07270 1.00000
  Ru2 Ru 0.50000 0.79400 0.92730 1.00000
  Ru3 Ru 0.50000 0.07270 0.79400 1.00000
  Ru4 Ru 0.50000 0.70600 0.42730 1.00000
  Ru5 Ru 0.50000 0.92730 0.20600 1.00000
  Ru6 Ru 0.50000 0.29400 0.57270 1.00000
  Ru7 Ru 0.50000 0.57270 0.70600 1.00000
  Ru8 Ru 0.50000 0.42730 0.29400 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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