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Pm2Nd6Rh

Alexandria ALEX

Alex-ID: agm003491663 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2Nd6Rh
Alex-ID
agm003491663
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
311.23
ų
Cell a
3.7202
Å
Cell b
9.3938
Å
Cell c
10.0693
Å
α angle
117.82
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd6Rh
Pm
2.00 · 22.2%
Nd
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-45.2204
eV
Raw total energy
-45.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

Pm2NdRh Nd

Computed at

2022-03-10 15:48:15.167618

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: agm003491663).

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 agm003491663
data_agm003491663
_cell_length_a     3.72018
_cell_length_b     9.39378
_cell_length_c     10.06928
_cell_angle_alpha  117.81519
_cell_angle_beta   90.01978
_cell_angle_gamma  90.00005
_cell_volume       311.22861
_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
  Pm1 Pm 0.49980 0.67113 0.34227 1.00000
  Pm2 Pm 0.50020 0.32887 0.65773 1.00000
  Nd1 Nd 0.00006 0.33469 0.33555 1.00000
  Nd2 Nd 0.99994 0.99915 0.66444 1.00000
  Nd3 Nd 0.99994 0.66531 0.66445 1.00000
  Nd4 Nd 0.50000 0.22077 1.00000 1.00000
  Nd5 Nd 0.00006 0.00085 0.33556 1.00000
  Nd6 Nd 0.50000 0.77923 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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