Navigation

HEAS Data Platform · Materials Science Database

La2Nd2DyRh2

Alexandria ALEX

Alex-ID: agm016497533 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Nd2DyRh2
Alex-ID
agm016497533
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.92
ų
Cell a
6.4505
Å
Cell b
6.4505
Å
Cell c
9.1504
Å
α angle
67.49
°
β angle
112.51
°
γ angle
145.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2DyRh2
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.4924
eV/atom
Corrected total energy
-42.1533
eV
Raw total energy
-42.1533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Nd3Rh Dy5Rh3 La7Rh3 Nd

Computed at

2025-05-22 11:26:35

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: agm016497533).

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 agm016497533
data_agm016497533
_cell_length_a     6.45054
_cell_length_b     6.45054
_cell_length_c     9.15036
_cell_angle_alpha  67.49388
_cell_angle_beta   112.50612
_cell_angle_gamma  145.02138
_cell_volume       199.91886
_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
  La1 La 0.11010 0.88990 0.42053 1.00000
  La2 La 0.88990 0.11010 0.57947 1.00000
  Nd1 Nd 0.32880 0.67120 0.18153 1.00000
  Nd2 Nd 0.67120 0.32880 0.81847 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66747 0.33253 0.23563 1.00000
  Rh2 Rh 0.33253 0.66747 0.76437 1.00000
Get direct link