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Y3TmSe4

Alexandria ALEX

Alex-ID: agm033155657 · Space group: Cmmm (#65)

Basic Information

Formula
Y3TmSe4
Alex-ID
agm033155657
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.61
ų
Cell a
7.0757
Å
Cell b
7.0757
Å
Cell c
4.0244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TmSe4
Y
3.00 · 37.5%
Tm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7335
eV/atom
Corrected total energy
-51.6915
eV
Raw total energy
-51.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.8961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Y4TmSe5 YTmSe2

Computed at

2025-02-06 13:01:40

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: agm033155657).

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 agm033155657
data_agm033155657
_cell_length_a     7.07568
_cell_length_b     7.07568
_cell_length_c     4.02445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.90629
_cell_volume       190.61446
_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
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24514 0.24514 0.50000 1.00000
  Se2 Se 0.75486 0.75486 0.50000 1.00000
  Se3 Se 0.75247 0.24753 0.00000 1.00000
  Se4 Se 0.24753 0.75247 0.00000 1.00000
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