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La16Mg3GaRh4

Alexandria ALEX

Alex-ID: agm020888564 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
La16Mg3GaRh4
Alex-ID
agm020888564
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
732.88
ų
Cell a
10.1163
Å
Cell b
10.1163
Å
Cell c
10.1163
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La16Mg3GaRh4
La
16.00 · 66.7%
Mg
3.00 · 12.5%
Ga
1.00 · 4.2%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.3968
eV/atom
Corrected total energy
-125.5823
eV
Raw total energy
-125.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

La4MgRh LaMgGa La2Ga La23Mg4Rh7

Computed at

2024-10-16 06:32:47.154577

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: agm020888564).

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 agm020888564
data_agm020888564
_cell_length_a     10.11632
_cell_length_b     10.11632
_cell_length_c     10.11632
_cell_angle_alpha  60.04912
_cell_angle_beta   60.04912
_cell_angle_gamma  60.04912
_cell_volume       732.88443
_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
  La1 La 0.56144 0.93307 0.56144 1.00000
  La2 La 0.93307 0.56144 0.56144 1.00000
  La3 La 0.56144 0.56144 0.93307 1.00000
  La4 La 0.93812 0.56151 0.93812 1.00000
  La5 La 0.56151 0.93812 0.93812 1.00000
  La6 La 0.93812 0.93812 0.56151 1.00000
  La7 La 0.18838 0.81103 0.18838 1.00000
  La8 La 0.81103 0.18838 0.18838 1.00000
  La9 La 0.18838 0.18838 0.81103 1.00000
  La10 La 0.80630 0.19404 0.80630 1.00000
  La11 La 0.19404 0.80630 0.80630 1.00000
  La12 La 0.80630 0.80630 0.19404 1.00000
  La13 La 0.34700 0.34700 0.34700 1.00000
  La14 La 0.34834 0.34834 0.95745 1.00000
  La15 La 0.95745 0.34834 0.34834 1.00000
  La16 La 0.34834 0.95745 0.34834 1.00000
  Mg1 Mg 0.57883 0.57883 0.27021 1.00000
  Mg2 Mg 0.27021 0.57883 0.57883 1.00000
  Mg3 Mg 0.57883 0.27021 0.57883 1.00000
  Ga1 Ga 0.58291 0.58291 0.58291 1.00000
  Rh1 Rh 0.14109 0.14109 0.14109 1.00000
  Rh2 Rh 0.14172 0.14172 0.57543 1.00000
  Rh3 Rh 0.57543 0.14172 0.14172 1.00000
  Rh4 Rh 0.14172 0.57543 0.14172 1.00000
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