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MgPa2Ge4Rh3

Alexandria ALEX

Alex-ID: agm004513402 · Space group: P-4m2 (#115)

Basic Information

Formula
MgPa2Ge4Rh3
Alex-ID
agm004513402
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
183.14
ų
Cell a
4.1188
Å
Cell b
4.1188
Å
Cell c
10.7954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPa2Ge4Rh3
Mg
1.00 · 10.0%
Pa
2.00 · 20.0%
Ge
4.00 · 40.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-67.3512
eV
Raw total energy
-67.3512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pa3(GeRh)4 PaGeRh MgGeRh PaGe3

Computed at

2022-06-21 08:53:41.394130

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: agm004513402).

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 agm004513402
data_agm004513402
_cell_length_a     4.11883
_cell_length_b     4.11883
_cell_length_c     10.79537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.14074
_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 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.23949 1.00000
  Pa2 Pa 0.00000 0.50000 0.76051 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.64553 1.00000
  Ge4 Ge 0.00000 0.50000 0.35447 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.86925 1.00000
  Rh3 Rh 0.00000 0.50000 0.13075 1.00000
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