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Pm7NdCd4

Alexandria ALEX

Alex-ID: agm003666073 · Space group: C2/m (#12)

Basic Information

Formula
Pm7NdCd4
Alex-ID
agm003666073
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.99
ų
Cell a
5.8569
Å
Cell b
9.2007
Å
Cell c
8.0598
Å
α angle
70.11
°
β angle
68.69
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7NdCd4
Pm
7.00 · 58.3%
Nd
1.00 · 8.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-42.0083
eV
Raw total energy
-42.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.7962
Total magnetisation
0.1405
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

PmNdCd Pm2Cd

Computed at

2022-04-08 16:58:38.399933

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: agm003666073).

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 agm003666073
data_agm003666073
_cell_length_a     5.85688
_cell_length_b     9.20074
_cell_length_c     8.05980
_cell_angle_alpha  70.10893
_cell_angle_beta   68.69461
_cell_angle_gamma  71.44087
_cell_volume       370.98847
_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 0.79592 0.88129 0.52687 1.00000
  Pm2 Pm 0.20408 0.11871 0.47313 1.00000
  Pm3 Pm 0.06990 0.58903 0.27117 1.00000
  Pm4 Pm 0.93010 0.41097 0.72883 1.00000
  Pm5 Pm 0.26415 0.69196 0.77974 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.73585 0.30804 0.22026 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54025 0.28766 0.63184 1.00000
  Cd2 Cd 0.45975 0.71234 0.36816 1.00000
  Cd3 Cd 0.68191 0.65725 0.97892 1.00000
  Cd4 Cd 0.31809 0.34275 0.02108 1.00000
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