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Pm3(NdHo)4

Alexandria ALEX

Alex-ID: agm005698093 · Space group: Immm (#71)

Basic Information

Formula
Pm3(NdHo)4
Alex-ID
agm005698093
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
379.27
ų
Cell a
3.6118
Å
Cell b
9.4849
Å
Cell c
12.1787
Å
α angle
112.92
°
β angle
98.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdHo)4
Pm
3.00 · 27.3%
Nd
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
0.1297
eV/atom
Corrected total energy
-50.2292
eV
Raw total energy
-50.2292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pm3NdHo4 Nd

Computed at

2023-06-30 00:02:54.905665

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: agm005698093).

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 agm005698093
data_agm005698093
_cell_length_a     3.61185
_cell_length_b     9.48489
_cell_length_c     12.17873
_cell_angle_alpha  112.91749
_cell_angle_beta   98.52743
_cell_angle_gamma  90.00001
_cell_volume       379.27346
_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 0.89202 0.89202 0.78403 1.00000
  Pm2 Pm 0.10798 0.10798 0.21597 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.64590 0.46799 0.29174 1.00000
  Nd2 Nd 0.35410 0.17626 0.70826 1.00000
  Nd3 Nd 0.35410 0.53201 0.70826 1.00000
  Nd4 Nd 0.64590 0.82374 0.29174 1.00000
  Ho1 Ho 0.74044 0.24047 0.48094 1.00000
  Ho2 Ho 0.25956 0.75953 0.51906 1.00000
  Ho3 Ho 0.50000 0.81787 0.00000 1.00000
  Ho4 Ho 0.50000 0.18213 1.00000 1.00000
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