Navigation

HEAS Data Platform · Materials Science Database

Sm2Th3P4

Alexandria ALEX

Alex-ID: agm005642650 · Space group: C2/c (#15)

Basic Information

Formula
Sm2Th3P4
Alex-ID
agm005642650
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
489.16
ų
Cell a
8.6788
Å
Cell b
7.5529
Å
Cell c
7.5529
Å
α angle
81.13
°
β angle
89.78
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th3P4
Sm
4.00 · 22.2%
Th
6.00 · 33.3%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2689
eV/atom
Formation energy
-1.1376
eV/atom
Corrected total energy
-127.1840
eV
Raw total energy
-127.1840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
11.8204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_567_spg15

Decomposition

Sm2ThP3 SmTh4P5 Th

Computed at

2023-06-27 23:33:00.801701

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: agm005642650).

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 agm005642650
data_agm005642650
_cell_length_a     8.67876
_cell_length_b     7.55286
_cell_length_c     7.55286
_cell_angle_alpha  81.13352
_cell_angle_beta   89.77578
_cell_angle_gamma  89.77578
_cell_volume       489.16269
_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 0.37682 0.80541 0.46737 1.00000
  Sm2 Sm 0.12318 0.53263 0.19459 1.00000
  Sm3 Sm 0.62318 0.19459 0.53263 1.00000
  Sm4 Sm 0.87682 0.46737 0.80541 1.00000
  Th1 Th 0.04935 0.97193 0.76164 1.00000
  Th2 Th 0.45065 0.23836 0.02807 1.00000
  Th3 Th 0.95065 0.02807 0.23836 1.00000
  Th4 Th 0.54935 0.76164 0.97193 1.00000
  Th5 Th 0.25000 0.38066 0.61934 1.00000
  Th6 Th 0.75000 0.61934 0.38066 1.00000
  P1 P 0.38037 0.02671 0.74138 1.00000
  P2 P 0.11963 0.25862 0.97329 1.00000
  P3 P 0.61963 0.97329 0.25862 1.00000
  P4 P 0.88037 0.74138 0.02671 1.00000
  P5 P 0.05545 0.72118 0.50465 1.00000
  P6 P 0.44455 0.49535 0.27882 1.00000
  P7 P 0.94455 0.27882 0.49535 1.00000
  P8 P 0.55545 0.50465 0.72118 1.00000
Get direct link