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SmHo3(ThP3)2

Alexandria ALEX

Alex-ID: agm029327231 · Space group: C2/m (#12)

Basic Information

Formula
SmHo3(ThP3)2
Alex-ID
agm029327231
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.21
ų
Cell a
9.0797
Å
Cell b
9.0797
Å
Cell c
8.0954
Å
α angle
77.17
°
β angle
102.83
°
γ angle
154.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3(ThP3)2
Sm
1.00 · 8.3%
Ho
3.00 · 25.0%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.5941
eV/atom
Corrected total energy
-84.8917
eV
Raw total energy
-84.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
3.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

Ho3ThP4 Sm2ThP3 SmTh4P5

Computed at

2025-02-28 15:38:30

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: agm029327231).

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 agm029327231
data_agm029327231
_cell_length_a     9.07970
_cell_length_b     9.07970
_cell_length_c     8.09536
_cell_angle_alpha  77.16736
_cell_angle_beta   102.83264
_cell_angle_gamma  154.06419
_cell_volume       284.20966
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16680 0.83320 0.33495 1.00000
  Ho3 Ho 0.83320 0.16680 0.66505 1.00000
  Th1 Th 0.83523 0.16477 0.17093 1.00000
  Th2 Th 0.16477 0.83523 0.82907 1.00000
  P1 P 0.66711 0.33289 0.08847 1.00000
  P2 P 0.66641 0.33359 0.57691 1.00000
  P3 P 0.33289 0.66711 0.91153 1.00000
  P4 P 0.99769 0.00231 0.74329 1.00000
  P5 P 0.00231 0.99769 0.25671 1.00000
  P6 P 0.33359 0.66641 0.42309 1.00000
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