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Nd3Te2Rh

Alexandria ALEX

Alex-ID: agm003418448 · Space group: Immm (#71)

Basic Information

Formula
Nd3Te2Rh
Alex-ID
agm003418448
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.77
ų
Cell a
6.3359
Å
Cell b
8.4597
Å
Cell c
7.7988
Å
α angle
105.74
°
β angle
113.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Te2Rh
Nd
6.00 · 50.0%
Te
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-1.1287
eV/atom
Corrected total energy
-69.4479
eV
Raw total energy
-69.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.5816
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1315_spg12

Decomposition

Nd6Te5Rh NdRh

Computed at

2022-02-14 02:02:01.466266

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: agm003418448).

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 agm003418448
data_agm003418448
_cell_length_a     6.33594
_cell_length_b     8.45972
_cell_length_c     7.79884
_cell_angle_alpha  105.73651
_cell_angle_beta   113.96702
_cell_angle_gamma  90.00000
_cell_volume       364.76541
_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 0.49946 0.25000 1.00000 1.00000
  Nd2 Nd 0.50054 0.75000 0.00000 1.00000
  Nd3 Nd 0.13828 0.06879 0.27646 1.00000
  Nd4 Nd 0.86182 0.43121 0.72354 1.00000
  Nd5 Nd 0.13818 0.56879 0.27646 1.00000
  Nd6 Nd 0.86172 0.93121 0.72354 1.00000
  Te1 Te 0.67759 0.58887 0.35529 1.00000
  Te2 Te 0.67770 0.08887 0.35529 1.00000
  Te3 Te 0.32230 0.91113 0.64471 1.00000
  Te4 Te 0.32241 0.41113 0.64471 1.00000
  Rh1 Rh 0.00031 0.75000 1.00000 1.00000
  Rh2 Rh 0.99969 0.25000 0.00000 1.00000
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