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PmSm7Ho2

Alexandria ALEX

Alex-ID: agm003510046 · Space group: Cmmm (#65)

Basic Information

Formula
PmSm7Ho2
Alex-ID
agm003510046
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
407.92
ų
Cell a
5.6954
Å
Cell b
9.2147
Å
Cell c
9.2148
Å
α angle
122.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm7Ho2
Pm
1.00 · 10.0%
Sm
7.00 · 70.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6658
eV/atom
Formation energy
0.6635
eV/atom
Corrected total energy
-40.3374
eV
Raw total energy
-40.3374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
14.5280
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

PmSm3Ho4 PmSm2 Sm

Computed at

2022-03-13 06:51:22.271115

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: agm003510046).

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 agm003510046
data_agm003510046
_cell_length_a     5.69542
_cell_length_b     9.21473
_cell_length_c     9.21476
_cell_angle_alpha  122.48998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.91525
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.77657 0.22342 1.00000
  Sm2 Sm 0.00000 0.22343 0.77658 1.00000
  Sm3 Sm 0.50000 0.06296 0.29388 1.00000
  Sm4 Sm 0.50000 0.93704 0.70612 1.00000
  Sm5 Sm 0.50000 0.29388 0.06296 1.00000
  Sm6 Sm 0.50000 0.70612 0.93704 1.00000
  Sm7 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.70417 0.29583 1.00000
  Ho2 Ho 0.50000 0.29583 0.70417 1.00000
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