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Pm2Pr7Ho2

Alexandria ALEX

Alex-ID: agm003319783 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr7Ho2
Alex-ID
agm003319783
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.06
ų
Cell a
8.4088
Å
Cell b
6.9705
Å
Cell c
6.9705
Å
α angle
87.41
°
β angle
78.77
°
γ angle
78.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr7Ho2
Pm
2.00 · 18.2%
Pr
7.00 · 63.6%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
0.1629
eV/atom
Corrected total energy
-50.3536
eV
Raw total energy
-50.3536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_430_spg12

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2022-01-22 12:42:01.250273

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: agm003319783).

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 agm003319783
data_agm003319783
_cell_length_a     8.40876
_cell_length_b     6.97052
_cell_length_c     6.97052
_cell_angle_alpha  87.40684
_cell_angle_beta   78.77134
_cell_angle_gamma  78.77134
_cell_volume       393.06281
_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 0.82182 0.41972 0.41972 1.00000
  Pm2 Pm 0.17818 0.58028 0.58028 1.00000
  Pr1 Pr 0.17821 0.09651 0.50207 1.00000
  Pr2 Pr 0.82179 0.49793 0.90349 1.00000
  Pr3 Pr 0.82179 0.90349 0.49793 1.00000
  Pr4 Pr 0.17821 0.50207 0.09651 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.47009 0.72436 0.72436 1.00000
  Pr7 Pr 0.52991 0.27564 0.27564 1.00000
  Ho1 Ho 0.50000 0.21370 0.78630 1.00000
  Ho2 Ho 0.50000 0.78630 0.21370 1.00000
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