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AcLa2(NdRh)2

Alexandria ALEX

Alex-ID: agm023219084 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLa2(NdRh)2
Alex-ID
agm023219084
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.12
ų
Cell a
6.6822
Å
Cell b
6.6822
Å
Cell c
9.4761
Å
α angle
66.22
°
β angle
113.78
°
γ angle
145.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2(NdRh)2
Ac
1.00 · 14.3%
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.4689
eV/atom
Corrected total energy
-41.4932
eV
Raw total energy
-41.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7454
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Ac2Rh Nd3Rh La7Rh3 Nd

Computed at

2025-05-22 10:52:12

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: agm023219084).

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 agm023219084
data_agm023219084
_cell_length_a     6.68215
_cell_length_b     6.68215
_cell_length_c     9.47607
_cell_angle_alpha  66.21898
_cell_angle_beta   113.78102
_cell_angle_gamma  145.33667
_cell_volume       218.12469
_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 0.50000 1.00000
  La1 La 0.32923 0.67077 0.69979 1.00000
  La2 La 0.67077 0.32923 0.30021 1.00000
  Nd1 Nd 0.88149 0.11851 0.07301 1.00000
  Nd2 Nd 0.11851 0.88149 0.92699 1.00000
  Rh1 Rh 0.31479 0.68521 0.24905 1.00000
  Rh2 Rh 0.68521 0.31479 0.75095 1.00000
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