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Pm2Sm3Ho4

Alexandria ALEX

Alex-ID: agm003333607 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Sm3Ho4
Alex-ID
agm003333607
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
585.89
ų
Cell a
6.1354
Å
Cell b
11.3330
Å
Cell c
11.3330
Å
α angle
61.81
°
β angle
62.56
°
γ angle
62.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm3Ho4
Pm
4.00 · 22.2%
Sm
6.00 · 33.3%
Ho
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
0.0973
eV/atom
Corrected total energy
-82.2213
eV
Raw total energy
-82.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

PmSm3Ho4 PmSm2 Pm3SmHo4

Computed at

2022-02-02 03:09:40.300888

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: agm003333607).

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 agm003333607
data_agm003333607
_cell_length_a     6.13542
_cell_length_b     11.33300
_cell_length_c     11.33300
_cell_angle_alpha  61.80504
_cell_angle_beta   62.56442
_cell_angle_gamma  62.56443
_cell_volume       585.88742
_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 0.42292 0.23682 0.51814 1.00000
  Pm2 Pm 0.07708 0.48186 0.76318 1.00000
  Pm3 Pm 0.57708 0.76318 0.48186 1.00000
  Pm4 Pm 0.92292 0.51814 0.23682 1.00000
  Sm1 Sm 0.76592 0.06622 0.26344 1.00000
  Sm2 Sm 0.73408 0.73656 0.93378 1.00000
  Sm3 Sm 0.23408 0.93378 0.73656 1.00000
  Sm4 Sm 0.26592 0.26344 0.06622 1.00000
  Sm5 Sm 0.25000 0.59903 0.40097 1.00000
  Sm6 Sm 0.75000 0.40097 0.59903 1.00000
  Ho1 Ho 0.42374 0.90754 0.18565 1.00000
  Ho2 Ho 0.07626 0.81435 0.09246 1.00000
  Ho3 Ho 0.57626 0.09246 0.81435 1.00000
  Ho4 Ho 0.92374 0.18565 0.90754 1.00000
  Ho5 Ho 0.08381 0.14516 0.42138 1.00000
  Ho6 Ho 0.41619 0.57862 0.85484 1.00000
  Ho7 Ho 0.91619 0.85484 0.57862 1.00000
  Ho8 Ho 0.58381 0.42138 0.14516 1.00000
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