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Pm2Nd2Ho

Alexandria ALEX

Alex-ID: agm044264751 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Nd2Ho
Alex-ID
agm044264751
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.45
ų
Cell a
13.0989
Å
Cell b
13.0989
Å
Cell c
13.0989
Å
α angle
164.01
°
β angle
164.01
°
γ angle
22.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd2Ho
Pm
2.00 · 40.0%
Nd
2.00 · 40.0%
Ho
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-23.5398
eV
Raw total energy
-23.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

Pm3NdHo4 Pm2Nd Nd

Computed at

2025-04-15 02:13:18

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: agm044264751).

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 agm044264751
data_agm044264751
_cell_length_a     13.09886
_cell_length_b     13.09886
_cell_length_c     13.09886
_cell_angle_alpha  164.01334
_cell_angle_beta   164.01334
_cell_angle_gamma  22.68313
_cell_volume       170.44596
_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 0.80062 0.80062 0.00000 1.00000
  Pm2 Pm 0.19938 0.19938 0.00000 1.00000
  Nd1 Nd 0.59826 0.59826 0.00000 1.00000
  Nd2 Nd 0.40174 0.40174 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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