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Ca3Nd5Rh

Alexandria ALEX

Alex-ID: agm072648890 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca3Nd5Rh
Alex-ID
agm072648890
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
331.82
ų
Cell a
7.6516
Å
Cell b
7.6516
Å
Cell c
5.6675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Nd5Rh
Ca
3.00 · 33.3%
Nd
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-37.8055
eV
Raw total energy
-37.8055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.8984
Total magnetisation
0.8849
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Nd3Rh Ca Nd

Computed at

2024-09-23 18:51:46.720963

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: agm072648890).

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 agm072648890
data_agm072648890
_cell_length_a     7.65163
_cell_length_b     7.65163
_cell_length_c     5.66752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.81893
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.75694 0.24306 0.00000 1.00000
  Nd3 Nd 0.24306 0.75694 0.00000 1.00000
  Nd4 Nd 0.24306 0.24306 0.00000 1.00000
  Nd5 Nd 0.75694 0.75694 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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