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Pm3(NdCd)2

Alexandria ALEX

Alex-ID: agm012114013 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm3(NdCd)2
Alex-ID
agm012114013
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.51
ų
Cell a
15.8012
Å
Cell b
15.8012
Å
Cell c
15.8012
Å
α angle
166.39
°
β angle
166.39
°
γ angle
19.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdCd)2
Pm
3.00 · 42.9%
Nd
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-26.8080
eV
Raw total energy
-26.8080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.2815
Total magnetisation
0.4137
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

PmNdCd Pm2Cd Nd

Computed at

2025-01-22 09:34:26

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: agm012114013).

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 agm012114013
data_agm012114013
_cell_length_a     15.80121
_cell_length_b     15.80121
_cell_length_c     15.80121
_cell_angle_alpha  166.38754
_cell_angle_beta   166.38754
_cell_angle_gamma  19.29675
_cell_volume       218.50829
_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 0.12758 0.12758 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.87242 0.87242 0.00000 1.00000
  Nd1 Nd 0.29095 0.29095 0.00000 1.00000
  Nd2 Nd 0.70905 0.70905 0.00000 1.00000
  Cd1 Cd 0.43596 0.43596 0.00000 1.00000
  Cd2 Cd 0.56404 0.56404 0.00000 1.00000
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