Navigation

HEAS Data Platform · Materials Science Database

Sm2Ho3P4

Alexandria ALEX

Alex-ID: agm005690020 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho3P4
Alex-ID
agm005690020
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.15
ų
Cell a
3.9946
Å
Cell b
6.9041
Å
Cell c
8.9939
Å
α angle
74.70
°
β angle
77.17
°
γ angle
73.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho3P4
Sm
2.00 · 22.2%
Ho
3.00 · 33.3%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.4166
eV/atom
Corrected total energy
-57.5716
eV
Raw total energy
-57.5716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Sm6P5 HoP Sm

Computed at

2023-06-27 23:08:45.848458

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: agm005690020).

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 agm005690020
data_agm005690020
_cell_length_a     3.99455
_cell_length_b     6.90407
_cell_length_c     8.99393
_cell_angle_alpha  74.69863
_cell_angle_beta   77.16939
_cell_angle_gamma  73.18456
_cell_volume       226.14728
_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 0.60105 0.19353 0.60437 1.00000
  Sm2 Sm 0.39895 0.80647 0.39563 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.20453 0.40110 0.18984 1.00000
  Ho3 Ho 0.79547 0.59890 0.81016 1.00000
  P1 P 0.79864 0.10426 0.29845 1.00000
  P2 P 0.20136 0.89574 0.70155 1.00000
  P3 P 0.39878 0.30171 0.90074 1.00000
  P4 P 0.60122 0.69829 0.09926 1.00000
Get direct link