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CePm2(NdRh2)2

Alexandria ALEX

Alex-ID: agm024224679 · Space group: C2/m (#12)

Basic Information

Formula
CePm2(NdRh2)2
Alex-ID
agm024224679
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.01
ų
Cell a
9.0512
Å
Cell b
9.0512
Å
Cell c
6.1862
Å
α angle
80.39
°
β angle
99.61
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2(NdRh2)2
Ce
1.00 · 11.1%
Pm
2.00 · 22.2%
Nd
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.6479
eV/atom
Corrected total energy
-60.2166
eV
Raw total energy
-60.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.1938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Pm(Nd4Rh3)2 Pm3Rh2 CePmRh2

Computed at

2025-04-01 18:59:47

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: agm024224679).

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 agm024224679
data_agm024224679
_cell_length_a     9.05117
_cell_length_b     9.05117
_cell_length_c     6.18624
_cell_angle_alpha  80.38731
_cell_angle_beta   99.61269
_cell_angle_gamma  154.11131
_cell_volume       218.00850
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.11657 0.88343 0.55841 1.00000
  Pm2 Pm 0.88343 0.11657 0.44159 1.00000
  Nd1 Nd 0.67544 0.32456 0.09611 1.00000
  Nd2 Nd 0.32456 0.67544 0.90389 1.00000
  Rh1 Rh 0.26299 0.73701 0.34528 1.00000
  Rh2 Rh 0.73701 0.26299 0.65472 1.00000
  Rh3 Rh 0.48595 0.51405 0.71416 1.00000
  Rh4 Rh 0.51405 0.48595 0.28584 1.00000
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