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Pm(Pr2Ho)2

Alexandria ALEX

Alex-ID: agm003442001 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm(Pr2Ho)2
Alex-ID
agm003442001
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
480.92
ų
Cell a
6.2424
Å
Cell b
6.7207
Å
Cell c
11.8631
Å
α angle
90.00
°
β angle
104.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Pr2Ho)2
Pm
2.00 · 14.3%
Pr
8.00 · 57.1%
Ho
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
0.1224
eV/atom
Corrected total energy
-64.3738
eV
Raw total energy
-64.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
20.9832
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2022-02-18 21:46:35.593356

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: agm003442001).

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 agm003442001
data_agm003442001
_cell_length_a     6.24242
_cell_length_b     6.72070
_cell_length_c     11.86310
_cell_angle_alpha  90.00000
_cell_angle_beta   104.91840
_cell_angle_gamma  90.00000
_cell_volume       480.92283
_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 0.15468 0.75000 0.15677 1.00000
  Pm2 Pm 0.84532 0.25000 0.84323 1.00000
  Pr1 Pr 0.64592 0.50572 0.28576 1.00000
  Pr2 Pr 0.02020 0.75000 0.85708 1.00000
  Pr3 Pr 0.97980 0.25000 0.14292 1.00000
  Pr4 Pr 0.64592 0.99428 0.28576 1.00000
  Pr5 Pr 0.84973 0.25000 0.55381 1.00000
  Pr6 Pr 0.35408 0.00572 0.71424 1.00000
  Pr7 Pr 0.35408 0.49428 0.71424 1.00000
  Pr8 Pr 0.15027 0.75000 0.44619 1.00000
  Ho1 Ho 0.59886 0.75000 0.99743 1.00000
  Ho2 Ho 0.40114 0.25000 0.00257 1.00000
  Ho3 Ho 0.28929 0.25000 0.43012 1.00000
  Ho4 Ho 0.71071 0.75000 0.56988 1.00000
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