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Mg3As4Rh7

Alexandria ALEX

Alex-ID: agm005703590 · Space group: C2/m (#12)

Basic Information

Formula
Mg3As4Rh7
Alex-ID
agm005703590
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.88
ų
Cell a
3.9586
Å
Cell b
8.1130
Å
Cell c
7.9699
Å
α angle
67.50
°
β angle
75.62
°
γ angle
75.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3As4Rh7
Mg
3.00 · 21.4%
As
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.5233
eV/atom
Corrected total energy
-82.1681
eV
Raw total energy
-82.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Mg3AsRh4 Mg4As6Rh7 AsRh2

Computed at

2023-06-29 16:41:35.761873

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: agm005703590).

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 agm005703590
data_agm005703590
_cell_length_a     3.95861
_cell_length_b     8.11300
_cell_length_c     7.96986
_cell_angle_alpha  67.50169
_cell_angle_beta   75.62018
_cell_angle_gamma  75.87921
_cell_volume       225.87721
_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 0.34625 0.15808 0.14942 1.00000
  Mg2 Mg 0.65375 0.84192 0.85058 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66652 0.43516 0.23181 1.00000
  As2 As 0.33348 0.56484 0.76819 1.00000
  As3 As 0.89265 0.87441 0.34030 1.00000
  As4 As 0.10735 0.12559 0.65970 1.00000
  Rh1 Rh 0.29205 0.86423 0.55166 1.00000
  Rh2 Rh 0.48980 0.25619 0.76421 1.00000
  Rh3 Rh 0.83324 0.40407 0.92944 1.00000
  Rh4 Rh 0.70794 0.13577 0.44834 1.00000
  Rh5 Rh 0.16676 0.59593 0.07056 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.51020 0.74381 0.23579 1.00000
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