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Ce(Pm3Nd)2

Alexandria ALEX

Alex-ID: agm005647318 · Space group: C2/m (#12)

Basic Information

Formula
Ce(Pm3Nd)2
Alex-ID
agm005647318
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
624.88
ų
Cell a
7.0626
Å
Cell b
8.9113
Å
Cell c
15.7814
Å
α angle
141.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm3Nd)2
Ce
2.00 · 11.1%
Pm
12.00 · 66.7%
Nd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-85.2360
eV
Raw total energy
-85.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
34.3229
Total magnetisation
1.9869
μB

Additional Information

Prototype ID

AB2C6_2022_spg12

Decomposition

Pm2Nd Ce Pm

Computed at

2023-07-06 18:47:39.162480

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: agm005647318).

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 agm005647318
data_agm005647318
_cell_length_a     7.06258
_cell_length_b     8.91126
_cell_length_c     15.78145
_cell_angle_alpha  141.01366
_cell_angle_beta   89.99977
_cell_angle_gamma  90.00027
_cell_volume       624.87503
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00007 0.24977 0.83791 1.00000
  Pm2 Pm 0.26128 0.23499 0.43951 1.00000
  Pm3 Pm 0.23852 0.26512 0.06056 1.00000
  Pm4 Pm 0.73853 0.23488 0.43944 1.00000
  Pm5 Pm 0.76128 0.26501 0.06049 1.00000
  Pm6 Pm 0.50007 0.25023 0.66209 1.00000
  Pm7 Pm 0.99993 0.75023 0.16209 1.00000
  Pm8 Pm 0.73872 0.76501 0.56049 1.00000
  Pm9 Pm 0.76148 0.73488 0.93944 1.00000
  Pm10 Pm 0.26147 0.76512 0.56056 1.00000
  Pm11 Pm 0.23872 0.73499 0.93951 1.00000
  Pm12 Pm 0.49993 0.74977 0.33791 1.00000
  Nd1 Nd 0.50029 0.18512 0.22339 1.00000
  Nd2 Nd 0.00029 0.31488 0.27661 1.00000
  Nd3 Nd 0.99971 0.68512 0.72339 1.00000
  Nd4 Nd 0.49971 0.81488 0.77661 1.00000
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