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Pm3Nd3Ho4

Alexandria ALEX

Alex-ID: agm005689674 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Nd3Ho4
Alex-ID
agm005689674
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
340.53
ų
Cell a
3.6750
Å
Cell b
9.6261
Å
Cell c
9.6261
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3Ho4
Pm
3.00 · 30.0%
Nd
3.00 · 30.0%
Ho
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
0.0920
eV/atom
Corrected total energy
-45.9632
eV
Raw total energy
-45.9632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.9392
Total magnetisation
0.3219
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Pm3NdHo4 Nd

Computed at

2023-06-29 08:41:17.248847

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: agm005689674).

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 agm005689674
data_agm005689674
_cell_length_a     3.67496
_cell_length_b     9.62607
_cell_length_c     9.62607
_cell_angle_alpha  89.97331
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.52647
_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 0.50000 0.82514 0.17486 1.00000
  Pm2 Pm 0.50000 0.32566 0.32519 1.00000
  Pm3 Pm 0.50000 0.67481 0.67434 1.00000
  Nd1 Nd 0.00000 0.50069 0.00007 1.00000
  Nd2 Nd 0.00000 0.99993 0.49931 1.00000
  Nd3 Nd 0.50000 0.17461 0.82539 1.00000
  Ho1 Ho 0.00000 0.62288 0.37712 1.00000
  Ho2 Ho 0.00000 0.37772 0.62228 1.00000
  Ho3 Ho 0.00000 0.87638 0.87782 1.00000
  Ho4 Ho 0.00000 0.12218 0.12362 1.00000
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