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Ac2La2ThRh4

Alexandria ALEX

Alex-ID: agm004561007 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2La2ThRh4
Alex-ID
agm004561007
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.33
ų
Cell a
4.0877
Å
Cell b
9.4202
Å
Cell c
6.5093
Å
α angle
99.28
°
β angle
90.00
°
γ angle
102.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La2ThRh4
Ac
2.00 · 22.2%
La
2.00 · 22.2%
Th
1.00 · 11.1%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.6835
eV/atom
Corrected total energy
-61.0510
eV
Raw total energy
-61.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
7.4168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

Ac8Rh5 LaThRh2 La4Rh3

Computed at

2022-06-19 21:26:53.661391

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: agm004561007).

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 agm004561007
data_agm004561007
_cell_length_a     4.08771
_cell_length_b     9.42024
_cell_length_c     6.50930
_cell_angle_alpha  99.27690
_cell_angle_beta   90.00000
_cell_angle_gamma  102.53080
_cell_volume       241.32510
_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 0.88326 0.76651 0.43368 1.00000
  Ac2 Ac 0.11674 0.23349 0.56632 1.00000
  La1 La 0.32296 0.64593 0.89131 1.00000
  La2 La 0.67704 0.35407 0.10869 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.74058 0.48115 0.66818 1.00000
  Rh2 Rh 0.25942 0.51885 0.33182 1.00000
  Rh3 Rh 0.51731 0.03462 0.29158 1.00000
  Rh4 Rh 0.48269 0.96538 0.70842 1.00000
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