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Ac(La4Rh3)2

Alexandria ALEX

Alex-ID: agm006059628 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac(La4Rh3)2
Alex-ID
agm006059628
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
440.33
ų
Cell a
10.0671
Å
Cell b
10.0671
Å
Cell c
10.0671
Å
α angle
43.60
°
β angle
43.60
°
γ angle
43.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(La4Rh3)2
Ac
1.00 · 6.7%
La
8.00 · 53.3%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.6251
eV/atom
Corrected total energy
-97.0135
eV
Raw total energy
-97.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_259_spg148

Decomposition

La5Rh3 La4Rh3 Ac2Rh

Computed at

2023-09-08 22:52:48.095610

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: agm006059628).

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 agm006059628
data_agm006059628
_cell_length_a     10.06708
_cell_length_b     10.06708
_cell_length_c     10.06708
_cell_angle_alpha  43.59966
_cell_angle_beta   43.59966
_cell_angle_gamma  43.59966
_cell_volume       440.33191
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.21990 0.88659 0.55382 1.00000
  La2 La 0.11341 0.44618 0.78010 1.00000
  La3 La 0.44618 0.78010 0.11341 1.00000
  La4 La 0.66662 0.66662 0.66662 1.00000
  La5 La 0.33338 0.33338 0.33338 1.00000
  La6 La 0.55382 0.21990 0.88659 1.00000
  La7 La 0.88659 0.55382 0.21990 1.00000
  La8 La 0.78010 0.11341 0.44618 1.00000
  Rh1 Rh 0.06515 0.72709 0.40338 1.00000
  Rh2 Rh 0.27291 0.59662 0.93485 1.00000
  Rh3 Rh 0.59662 0.93485 0.27291 1.00000
  Rh4 Rh 0.40338 0.06515 0.72709 1.00000
  Rh5 Rh 0.72709 0.40338 0.06515 1.00000
  Rh6 Rh 0.93485 0.27291 0.59662 1.00000
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