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HEAS Data Platform · Materials Science Database

Ac2La2Ni2Rh

Alexandria ALEX

Alex-ID: agm004545348 · Space group: C2/m (#12)

Basic Information

Formula
Ac2La2Ni2Rh
Alex-ID
agm004545348
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.83
ų
Cell a
4.0062
Å
Cell b
7.8128
Å
Cell c
7.3991
Å
α angle
68.20
°
β angle
74.29
°
γ angle
75.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La2Ni2Rh
Ac
2.00 · 28.6%
La
2.00 · 28.6%
Ni
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-39.3129
eV
Raw total energy
-39.3129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_210_spg12

Decomposition

La7Rh3 Ac2Rh La3Ni4 Ac

Computed at

2022-06-22 22:10:23.803534

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: agm004545348).

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 agm004545348
data_agm004545348
_cell_length_a     4.00617
_cell_length_b     7.81278
_cell_length_c     7.39908
_cell_angle_alpha  68.20185
_cell_angle_beta   74.29283
_cell_angle_gamma  75.14430
_cell_volume       203.82646
_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 0.54026 0.22757 0.69192 1.00000
  Ac2 Ac 0.45974 0.77243 0.30808 1.00000
  La1 La 0.22254 0.70604 0.84887 1.00000
  La2 La 0.77746 0.29396 0.15113 1.00000
  Ni1 Ni 0.10250 0.45806 0.33694 1.00000
  Ni2 Ni 0.89750 0.54194 0.66306 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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