Navigation

HEAS Data Platform · Materials Science Database

Ac2La3Rh4

Alexandria ALEX

Alex-ID: agm005690085 · Space group: C2/m (#12)

Basic Information

Formula
Ac2La3Rh4
Alex-ID
agm005690085
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.76
ų
Cell a
4.2407
Å
Cell b
7.2181
Å
Cell c
9.4148
Å
α angle
74.22
°
β angle
76.98
°
γ angle
72.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Rh4
Ac
2.00 · 22.2%
La
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.6568
eV/atom
Corrected total energy
-58.3165
eV
Raw total energy
-58.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Ac8Rh5 La4Rh3 LaRh

Computed at

2023-06-28 02:35:38.865399

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: agm005690085).

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 agm005690085
data_agm005690085
_cell_length_a     4.24075
_cell_length_b     7.21809
_cell_length_c     9.41478
_cell_angle_alpha  74.21920
_cell_angle_beta   76.98432
_cell_angle_gamma  72.91690
_cell_volume       261.76002
_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 0.60621 0.18237 0.60521 1.00000
  Ac2 Ac 0.39379 0.81763 0.39479 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.20421 0.40552 0.18605 1.00000
  La3 La 0.79579 0.59448 0.81395 1.00000
  Rh1 Rh 0.78810 0.12621 0.29759 1.00000
  Rh2 Rh 0.21190 0.87379 0.70241 1.00000
  Rh3 Rh 0.40404 0.30391 0.88802 1.00000
  Rh4 Rh 0.59596 0.69609 0.11198 1.00000
Get direct link