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Sr2Mg2Rh

Alexandria ALEX

Alex-ID: agm005409276 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Mg2Rh
Alex-ID
agm005409276
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.80
ų
Cell a
10.4186
Å
Cell b
10.4186
Å
Cell c
10.4186
Å
α angle
158.43
°
β angle
158.43
°
γ angle
30.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg2Rh
Sr
2.00 · 40.0%
Mg
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3663
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-13.4781
eV
Raw total energy
-13.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

SrMg2Rh Sr8Rh SrMg2

Computed at

2023-03-17 17:19:34.226909

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: agm005409276).

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 agm005409276
data_agm005409276
_cell_length_a     10.41865
_cell_length_b     10.41865
_cell_length_c     10.41865
_cell_angle_alpha  158.42626
_cell_angle_beta   158.42626
_cell_angle_gamma  30.69574
_cell_volume       152.80271
_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
  Sr1 Sr 0.58542 0.58542 0.00000 1.00000
  Sr2 Sr 0.41458 0.41458 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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