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Ac4Y3TmSe8

Alexandria ALEX

Alex-ID: agm004718166 · Space group: R-3m (#166)

Basic Information

Formula
Ac4Y3TmSe8
Alex-ID
agm004718166
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
439.67
ų
Cell a
8.2974
Å
Cell b
8.7931
Å
Cell c
8.2972
Å
α angle
118.14
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Y3TmSe8
Ac
4.00 · 25.0%
Y
3.00 · 18.8%
Tm
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.7936
eV/atom
Corrected total energy
-96.9176
eV
Raw total energy
-96.9176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
7.6442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Y4TmSe5 YTmSe2 AcSe

Computed at

2023-02-05 09:31:48.670611

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: agm004718166).

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 agm004718166
data_agm004718166
_cell_length_a     8.29743
_cell_length_b     8.79315
_cell_length_c     8.29719
_cell_angle_alpha  118.14419
_cell_angle_beta   120.00095
_cell_angle_gamma  90.00000
_cell_volume       439.67061
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.23743 0.71730 0.97985 1.00000
  Se2 Se 0.23703 0.71697 0.47405 1.00000
  Se3 Se 0.26018 0.28053 0.52036 1.00000
  Se4 Se 0.74242 0.71730 0.97985 1.00000
  Se5 Se 0.25758 0.28270 0.02015 1.00000
  Se6 Se 0.73982 0.71947 0.47964 1.00000
  Se7 Se 0.76297 0.28303 0.52595 1.00000
  Se8 Se 0.76257 0.28270 0.02015 1.00000
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