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Pm2Nd2Ho2Cd

Alexandria ALEX

Alex-ID: agm017126493 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Nd2Ho2Cd
Alex-ID
agm017126493
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.30
ų
Cell a
17.0726
Å
Cell b
17.0726
Å
Cell c
17.0726
Å
α angle
167.77
°
β angle
167.77
°
γ angle
17.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd2Ho2Cd
Pm
2.00 · 28.6%
Nd
2.00 · 28.6%
Ho
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-29.6463
eV
Raw total energy
-29.6463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.9758
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Pm2Nd Pm3NdHo4 PmHoCd Nd

Computed at

2025-04-17 20:14:58

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: agm017126493).

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 agm017126493
data_agm017126493
_cell_length_a     17.07258
_cell_length_b     17.07258
_cell_length_c     17.07258
_cell_angle_alpha  167.76976
_cell_angle_beta   167.76976
_cell_angle_gamma  17.32933
_cell_volume       223.29937
_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 0.06304 0.06304 0.00000 1.00000
  Pm2 Pm 0.93696 0.93696 0.00000 1.00000
  Nd1 Nd 0.36100 0.36100 0.00000 1.00000
  Nd2 Nd 0.63900 0.63900 0.00000 1.00000
  Ho1 Ho 0.21423 0.21423 0.00000 1.00000
  Ho2 Ho 0.78577 0.78577 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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