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PmSm2YHo6

Alexandria ALEX

Alex-ID: agm004978428 · Space group: C2/c (#15)

Basic Information

Formula
PmSm2YHo6
Alex-ID
agm004978428
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
649.65
ų
Cell a
9.6799
Å
Cell b
8.7812
Å
Cell c
8.7812
Å
α angle
118.26
°
β angle
94.52
°
γ angle
94.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2YHo6
Pm
2.00 · 10.0%
Sm
4.00 · 20.0%
Y
2.00 · 10.0%
Ho
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.1215
eV/atom
Corrected total energy
-93.8332
eV
Raw total energy
-93.8332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
29.1468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

SmHo5 Pm2SmY6 Sm2Ho7 Pm(SmHo3)2

Computed at

2022-08-06 03:57:02.352114

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: agm004978428).

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 agm004978428
data_agm004978428
_cell_length_a     9.67993
_cell_length_b     8.78122
_cell_length_c     8.78122
_cell_angle_alpha  118.26225
_cell_angle_beta   94.51630
_cell_angle_gamma  94.51630
_cell_volume       649.64879
_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 0.25000 0.40626 0.59374 1.00000
  Pm2 Pm 0.75000 0.59374 0.40626 1.00000
  Sm1 Sm 0.45789 0.80905 0.70289 1.00000
  Sm2 Sm 0.04211 0.29711 0.19095 1.00000
  Sm3 Sm 0.54211 0.19095 0.29711 1.00000
  Sm4 Sm 0.95789 0.70289 0.80905 1.00000
  Y1 Y 0.25000 0.98057 0.01943 1.00000
  Y2 Y 0.75000 0.01943 0.98057 1.00000
  Ho1 Ho 0.05648 0.12487 0.74565 1.00000
  Ho2 Ho 0.44352 0.25435 0.87513 1.00000
  Ho3 Ho 0.94352 0.87513 0.25435 1.00000
  Ho4 Ho 0.55648 0.74565 0.12487 1.00000
  Ho5 Ho 0.31503 0.97333 0.42342 1.00000
  Ho6 Ho 0.18497 0.57658 0.02667 1.00000
  Ho7 Ho 0.68497 0.02667 0.57658 1.00000
  Ho8 Ho 0.81503 0.42342 0.97333 1.00000
  Ho9 Ho 0.12057 0.70913 0.49944 1.00000
  Ho10 Ho 0.37943 0.50056 0.29087 1.00000
  Ho11 Ho 0.87943 0.29087 0.50056 1.00000
  Ho12 Ho 0.62057 0.49944 0.70913 1.00000
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