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Ca(NdRh)2

Alexandria ALEX

Alex-ID: agm003389350 · Space group: Immm (#71)

Basic Information

Formula
Ca(NdRh)2
Alex-ID
agm003389350
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.74
ų
Cell a
4.2956
Å
Cell b
5.6168
Å
Cell c
6.8826
Å
α angle
113.87
°
β angle
108.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(NdRh)2
Ca
1.00 · 20.0%
Nd
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.4538
eV/atom
Corrected total energy
-28.5184
eV
Raw total energy
-28.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0937
eV
DOS at Fermi level
2.6498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_19_spg71

Decomposition

Nd5Rh4 Ca3Rh NdRh

Computed at

2022-02-09 21:36:43.169766

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: agm003389350).

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 agm003389350
data_agm003389350
_cell_length_a     4.29558
_cell_length_b     5.61684
_cell_length_c     6.88264
_cell_angle_alpha  113.87217
_cell_angle_beta   108.18334
_cell_angle_gamma  90.00000
_cell_volume       142.73933
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.31875 0.31833 0.63749 1.00000
  Nd2 Nd 0.68125 0.68167 0.36251 1.00000
  Rh1 Rh 0.65466 0.15540 0.30931 1.00000
  Rh2 Rh 0.34534 0.84460 0.69069 1.00000
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