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Pm2Nd3Ho4

Alexandria ALEX

Alex-ID: agm034402004 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd3Ho4
Alex-ID
agm034402004
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.41
ų
Cell a
9.6055
Å
Cell b
9.6055
Å
Cell c
9.6605
Å
α angle
64.79
°
β angle
115.21
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Ho4
Pm
2.00 · 22.2%
Nd
3.00 · 33.3%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-42.1285
eV
Raw total energy
-42.1285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1800_spg2

Decomposition

PmNd3Ho4 Pm3NdHo4 Nd

Computed at

2025-02-27 12:16:41

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: agm034402004).

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 agm034402004
data_agm034402004
_cell_length_a     9.60553
_cell_length_b     9.60553
_cell_length_c     9.66050
_cell_angle_alpha  64.79373
_cell_angle_beta   115.20627
_cell_angle_gamma  158.18821
_cell_volume       298.41390
_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 0.66643 0.33357 0.00288 1.00000
  Pm2 Pm 0.33357 0.66643 0.99712 1.00000
  Nd1 Nd 0.14762 0.85238 0.66400 1.00000
  Nd2 Nd 0.85238 0.14762 0.33600 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.18488 0.81512 0.33622 1.00000
  Ho2 Ho 0.81512 0.18488 0.66378 1.00000
  Ho3 Ho 0.48075 0.51925 0.66695 1.00000
  Ho4 Ho 0.51925 0.48075 0.33305 1.00000
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