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CePm3Nd8

Alexandria ALEX

Alex-ID: agm006014402 · Space group: I-42m (#121)

Basic Information

Formula
CePm3Nd8
Alex-ID
agm006014402
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
449.20
ų
Cell a
8.5019
Å
Cell b
8.5019
Å
Cell c
8.5019
Å
α angle
94.28
°
β angle
117.56
°
γ angle
117.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Nd8
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Nd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5267
eV/atom
Formation energy
0.5255
eV/atom
Corrected total energy
-52.0591
eV
Raw total energy
-52.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0010
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

Pm2Nd Ce Nd

Computed at

2023-09-07 22:03:56.715220

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: agm006014402).

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 agm006014402
data_agm006014402
_cell_length_a     8.50185
_cell_length_b     8.50185
_cell_length_c     8.50185
_cell_angle_alpha  94.27999
_cell_angle_beta   117.56049
_cell_angle_gamma  117.56049
_cell_volume       449.20262
_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 0.50000 0.75000 0.25000 1.00000
  Pm2 Pm 0.50000 0.25000 0.75000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.47645 0.22017 0.22017 1.00000
  Nd2 Nd 0.52355 0.74372 0.74372 1.00000
  Nd3 Nd 1.00000 0.77983 0.25628 1.00000
  Nd4 Nd 1.00000 0.25628 0.77983 1.00000
  Nd5 Nd 0.24322 0.36316 0.36316 1.00000
  Nd6 Nd 0.75678 0.11994 0.11994 1.00000
  Nd7 Nd 1.00000 0.63684 0.88006 1.00000
  Nd8 Nd 1.00000 0.88006 0.63684 1.00000
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