Navigation

HEAS Data Platform · Materials Science Database

La4CdHRh2

Alexandria ALEX

Alex-ID: agm006997889 · Space group: Cmcm (#63)

Basic Information

Formula
La4CdHRh2
Alex-ID
agm006997889
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.88
ų
Cell a
7.3440
Å
Cell b
7.3440
Å
Cell c
14.4836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CdHRh2
La
8.00 · 50.0%
Cd
2.00 · 12.5%
H
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.5888
eV/atom
Corrected total energy
-86.5735
eV
Raw total energy
-86.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_340_spg63

Decomposition

La5Rh3 La4Rh3 La11Cd9Rh4 LaH2

Computed at

2024-05-04 06:43:19.877099

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: agm006997889).

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 agm006997889
data_agm006997889
_cell_length_a     7.34398
_cell_length_b     7.34398
_cell_length_c     14.48358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.52385
_cell_volume       430.87872
_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 0.73571 0.26429 0.61208 1.00000
  La2 La 0.26429 0.73571 0.11208 1.00000
  La3 La 0.26429 0.73571 0.38792 1.00000
  La4 La 0.73571 0.26429 0.88792 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.00000 0.00000 0.50000 1.00000
  La7 La 0.58118 0.41882 0.25000 1.00000
  La8 La 0.41882 0.58118 0.75000 1.00000
  Cd1 Cd 0.88922 0.11078 0.25000 1.00000
  Cd2 Cd 0.11078 0.88922 0.75000 1.00000
  H1 H 0.16274 0.83726 0.25000 1.00000
  H2 H 0.83726 0.16274 0.75000 1.00000
  Rh1 Rh 0.62986 0.37014 0.06023 1.00000
  Rh2 Rh 0.37014 0.62986 0.56023 1.00000
  Rh3 Rh 0.37014 0.62986 0.93977 1.00000
  Rh4 Rh 0.62986 0.37014 0.43977 1.00000
Get direct link