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AcMg3Rh2

Alexandria ALEX

Alex-ID: agm005809111 · Space group: C2/m (#12)

Basic Information

Formula
AcMg3Rh2
Alex-ID
agm005809111
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.98
ų
Cell a
4.1967
Å
Cell b
9.1574
Å
Cell c
10.7359
Å
α angle
105.09
°
β angle
90.00
°
γ angle
103.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg3Rh2
Ac
3.00 · 16.7%
Mg
9.00 · 50.0%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.4571
eV/atom
Corrected total energy
-79.0129
eV
Raw total energy
-79.0129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Mg2Rh AcMgRh

Computed at

2023-08-22 15:44:37.735501

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: agm005809111).

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 agm005809111
data_agm005809111
_cell_length_a     4.19672
_cell_length_b     9.15742
_cell_length_c     10.73589
_cell_angle_alpha  105.09466
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24665
_cell_volume       386.97530
_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
  Ac1 Ac 0.15734 0.31468 0.71110 1.00000
  Ac2 Ac 0.84266 0.68532 0.28890 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.04893 0.09785 0.34207 1.00000
  Mg2 Mg 0.95107 0.90215 0.65793 1.00000
  Mg3 Mg 0.21599 0.43198 0.40454 1.00000
  Mg4 Mg 0.78401 0.56802 0.59546 1.00000
  Mg5 Mg 0.62949 0.25898 0.22076 1.00000
  Mg6 Mg 0.37051 0.74102 0.77924 1.00000
  Mg7 Mg 0.50000 0.00000 0.50000 1.00000
  Mg8 Mg 0.32259 0.64519 0.02134 1.00000
  Mg9 Mg 0.67741 0.35481 0.97866 1.00000
  Rh1 Rh 0.20308 0.40617 0.14630 1.00000
  Rh2 Rh 0.79692 0.59383 0.85370 1.00000
  Rh3 Rh 0.46995 0.93990 0.21188 1.00000
  Rh4 Rh 0.53005 0.06010 0.78812 1.00000
  Rh5 Rh 0.36457 0.72913 0.53070 1.00000
  Rh6 Rh 0.63543 0.27087 0.46930 1.00000
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