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Mg3AsRh4

Alexandria ALEX

Alex-ID: agm005958366 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg3AsRh4
Alex-ID
agm005958366
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.47
ų
Cell a
4.3517
Å
Cell b
4.3517
Å
Cell c
6.9237
Å
α angle
108.29
°
β angle
108.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3AsRh4
Mg
3.00 · 37.5%
Rh
4.00 · 50.0%
As
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.5740
eV/atom
Corrected total energy
-43.4309
eV
Raw total energy
-43.4309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Mg3AsRh4

Computed at

2023-09-29 05:36:06.052214

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: agm005958366).

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 agm005958366
data_agm005958366
_cell_length_a     4.35166
_cell_length_b     4.35168
_cell_length_c     6.92370
_cell_angle_alpha  108.29121
_cell_angle_beta   108.31605
_cell_angle_gamma  90.00000
_cell_volume       117.47290
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.75258 0.25250 0.50515 1.00000
  Mg3 Mg 0.24742 0.74750 0.49485 1.00000
  Rh1 Rh 0.38127 0.38106 0.76255 1.00000
  Rh2 Rh 0.61873 0.61894 0.23745 1.00000
  Rh3 Rh 0.11873 0.11883 0.23745 1.00000
  Rh4 Rh 0.88127 0.88117 0.76255 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
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