Navigation

HEAS Data Platform · Materials Science Database

AcSmHoSe3

Alexandria ALEX

Alex-ID: agm005034603 · Space group: P2_1/m (#11)

Basic Information

Formula
AcSmHoSe3
Alex-ID
agm005034603
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.77
ų
Cell a
4.2258
Å
Cell b
8.1896
Å
Cell c
10.4157
Å
α angle
104.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmHoSe3
Ac
2.00 · 16.7%
Sm
2.00 · 16.7%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-1.6460
eV/atom
Corrected total energy
-67.5166
eV
Raw total energy
-67.5166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
7.7898
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

SmHo4Se5 Sm4HoSe5 AcSe

Computed at

2022-07-07 06:55:37.219853

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: agm005034603).

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 agm005034603
data_agm005034603
_cell_length_a     4.22578
_cell_length_b     8.18958
_cell_length_c     10.41570
_cell_angle_alpha  104.63414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.76622
_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
  Ac1 Ac 0.25000 0.19298 0.21558 1.00000
  Ac2 Ac 0.75000 0.80702 0.78442 1.00000
  Sm1 Sm 0.25000 0.66568 0.09127 1.00000
  Sm2 Sm 0.75000 0.33432 0.90873 1.00000
  Ho1 Ho 0.25000 0.16407 0.62148 1.00000
  Ho2 Ho 0.75000 0.83593 0.37852 1.00000
  Se1 Se 0.75000 0.91124 0.11469 1.00000
  Se2 Se 0.25000 0.08876 0.88531 1.00000
  Se3 Se 0.25000 0.79579 0.54827 1.00000
  Se4 Se 0.75000 0.20421 0.45173 1.00000
  Se5 Se 0.75000 0.48804 0.20229 1.00000
  Se6 Se 0.25000 0.51196 0.79771 1.00000
Get direct link