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NdAsRh3

Alexandria ALEX

Alex-ID: agm005808713 · Space group: I4mm (#107)

Basic Information

Formula
NdAsRh3
Alex-ID
agm005808713
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
91.16
ų
Cell a
4.1005
Å
Cell b
4.1004
Å
Cell c
6.1484
Å
α angle
70.52
°
β angle
70.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAsRh3
Nd
1.00 · 20.0%
As
1.00 · 20.0%
Rh
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.6946
eV/atom
Corrected total energy
-34.9494
eV
Raw total energy
-34.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Nd7As12Rh17 Nd2As4Rh7 NdRh3

Computed at

2023-07-02 20:36:59.154455

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: agm005808713).

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 agm005808713
data_agm005808713
_cell_length_a     4.10054
_cell_length_b     4.10044
_cell_length_c     6.14838
_cell_angle_alpha  70.52182
_cell_angle_beta   70.52232
_cell_angle_gamma  90.00000
_cell_volume       91.16292
_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
  Nd1 Nd 0.39036 0.19384 0.92463 1.00000
  As1 As 0.02339 0.82685 0.65859 1.00000
  Rh1 Rh 0.64371 0.94720 0.41791 1.00000
  Rh2 Rh 0.14371 0.44719 0.41790 1.00000
  Rh3 Rh 0.80660 0.61010 0.09210 1.00000
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