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Pm2Sm7Ho4

Alexandria ALEX

Alex-ID: agm005641763 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Sm7Ho4
Alex-ID
agm005641763
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.21
ų
Cell a
9.5267
Å
Cell b
8.0482
Å
Cell c
6.2216
Å
α angle
97.39
°
β angle
96.22
°
γ angle
65.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm7Ho4
Pm
2.00 · 15.4%
Sm
7.00 · 53.8%
Ho
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-60.6374
eV
Raw total energy
-60.6374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_85_spg2

Decomposition

PmSm3Ho4 PmSm2 Sm

Computed at

2023-06-15 08:54:11.450067

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: agm005641763).

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 agm005641763
data_agm005641763
_cell_length_a     9.52671
_cell_length_b     8.04818
_cell_length_c     6.22157
_cell_angle_alpha  97.39363
_cell_angle_beta   96.21757
_cell_angle_gamma  65.07323
_cell_volume       428.21489
_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 0.61588 0.30779 0.15508 1.00000
  Pm2 Pm 0.38412 0.69221 0.84492 1.00000
  Sm1 Sm 0.07702 0.53814 0.76854 1.00000
  Sm2 Sm 0.92298 0.46186 0.23146 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.69373 0.84523 0.92448 1.00000
  Sm5 Sm 0.30627 0.15477 0.07552 1.00000
  Sm6 Sm 0.53828 0.76956 0.38609 1.00000
  Sm7 Sm 0.46172 0.23044 0.61391 1.00000
  Ho1 Ho 0.15235 0.07619 0.53768 1.00000
  Ho2 Ho 0.84765 0.92381 0.46232 1.00000
  Ho3 Ho 0.77135 0.38262 0.69290 1.00000
  Ho4 Ho 0.22865 0.61738 0.30710 1.00000
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