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Ac(LaRh)4

Alexandria ALEX

Alex-ID: agm006045239 · Space group: I4/m (#87)

Basic Information

Formula
Ac(LaRh)4
Alex-ID
agm006045239
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
256.83
ų
Cell a
5.8287
Å
Cell b
7.2515
Å
Cell c
7.2476
Å
α angle
80.70
°
β angle
66.29
°
γ angle
66.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(LaRh)4
Ac
1.00 · 11.1%
La
4.00 · 44.4%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.6655
eV/atom
Corrected total energy
-59.2134
eV
Raw total energy
-59.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

Ac8Rh5 La4Rh3 LaRh

Computed at

2023-08-11 00:34:09.514128

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: agm006045239).

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 agm006045239
data_agm006045239
_cell_length_a     5.82868
_cell_length_b     7.25151
_cell_length_c     7.24756
_cell_angle_alpha  80.69688
_cell_angle_beta   66.28966
_cell_angle_gamma  66.30338
_cell_volume       256.82574
_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 0.60423 0.58286 0.20868 1.00000
  La2 La 0.39577 0.41714 0.79132 1.00000
  La3 La 0.18720 0.20864 0.41696 1.00000
  La4 La 0.81280 0.79136 0.58304 1.00000
  Rh1 Rh 0.89083 0.40722 0.81113 1.00000
  Rh2 Rh 0.10917 0.59278 0.18887 1.00000
  Rh3 Rh 0.29790 0.81126 0.59295 1.00000
  Rh4 Rh 0.70210 0.18874 0.40705 1.00000
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