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CaNdRhAu

Alexandria ALEX

Alex-ID: agm005186754 · Space group: Amm2 (#38)

Basic Information

Formula
CaNdRhAu
Alex-ID
agm005186754
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
97.06
ų
Cell a
3.9806
Å
Cell b
4.3088
Å
Cell c
5.9987
Å
α angle
90.00
°
β angle
109.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdRhAu
Ca
1.00 · 25.0%
Nd
1.00 · 25.0%
Rh
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.6969
eV/atom
Corrected total energy
-20.1908
eV
Raw total energy
-20.1908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_24_spg38

Decomposition

NdRh CaAu

Computed at

2022-07-10 09:48:29.602047

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: agm005186754).

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 agm005186754
data_agm005186754
_cell_length_a     3.98055
_cell_length_b     4.30878
_cell_length_c     5.99875
_cell_angle_alpha  90.00000
_cell_angle_beta   109.37699
_cell_angle_gamma  90.00000
_cell_volume       97.05853
_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 0.14398 0.00000 0.28797 1.00000
  Nd1 Nd 0.86117 0.50000 0.72233 1.00000
  Rh1 Rh 0.41360 0.00000 0.82720 1.00000
  Au1 Au 0.58125 0.50000 0.16251 1.00000
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