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Pm4Pr11Ho9

Alexandria ALEX

Alex-ID: agm005752046 · Space group: Cmmm (#65)

Basic Information

Formula
Pm4Pr11Ho9
Alex-ID
agm005752046
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
821.83
ų
Cell a
3.7245
Å
Cell b
15.4833
Å
Cell c
15.4833
Å
α angle
113.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr11Ho9
Pm
4.00 · 16.7%
Pr
11.00 · 45.8%
Ho
9.00 · 37.5%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0650
eV/atom
Corrected total energy
-111.2735
eV
Raw total energy
-111.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
30.9313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2023-07-11 05:46:13.223208

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: agm005752046).

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 agm005752046
data_agm005752046
_cell_length_a     3.72455
_cell_length_b     15.48327
_cell_length_c     15.48327
_cell_angle_alpha  113.01349
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       821.82859
_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 0.55510 0.75701 1.00000
  Pm2 Pm 0.50000 0.44490 0.24299 1.00000
  Pm3 Pm 0.50000 0.75701 0.55510 1.00000
  Pm4 Pm 0.50000 0.24299 0.44490 1.00000
  Pr1 Pr 0.00000 0.59431 0.95653 1.00000
  Pr2 Pr 0.00000 0.40569 0.04347 1.00000
  Pr3 Pr 0.00000 0.95653 0.59431 1.00000
  Pr4 Pr 0.00000 0.04347 0.40569 1.00000
  Pr5 Pr 0.00000 0.63312 0.36688 1.00000
  Pr6 Pr 0.00000 0.36688 0.63312 1.00000
  Pr7 Pr 0.00000 0.84029 0.15971 1.00000
  Pr8 Pr 0.00000 0.15971 0.84029 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.71010 0.71010 1.00000
  Pr11 Pr 0.00000 0.28990 0.28990 1.00000
  Ho1 Ho 0.50000 0.63341 0.16442 1.00000
  Ho2 Ho 0.50000 0.36659 0.83557 1.00000
  Ho3 Ho 0.50000 0.16442 0.63341 1.00000
  Ho4 Ho 0.50000 0.83557 0.36659 1.00000
  Ho5 Ho 0.50000 0.78840 0.93443 1.00000
  Ho6 Ho 0.50000 0.21160 0.06557 1.00000
  Ho7 Ho 0.50000 0.93443 0.78840 1.00000
  Ho8 Ho 0.50000 0.06557 0.21160 1.00000
  Ho9 Ho 0.50000 0.50000 0.50000 1.00000
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