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Y2HoTmSe4

Alexandria ALEX

Alex-ID: agm026063530 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2HoTmSe4
Alex-ID
agm026063530
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.38
ų
Cell a
7.0295
Å
Cell b
7.0295
Å
Cell c
7.0295
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HoTmSe4
Y
2.00 · 25.0%
Ho
1.00 · 12.5%
Tm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.7227
eV/atom
Corrected total energy
-49.7201
eV
Raw total energy
-49.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_536_spg42

Decomposition

Y4HoSe5 YTmSe2 HoTmSe2

Computed at

2025-03-09 06:39:27

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: agm026063530).

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 agm026063530
data_agm026063530
_cell_length_a     7.02954
_cell_length_b     7.02954
_cell_length_c     7.02954
_cell_angle_alpha  131.75590
_cell_angle_beta   131.75590
_cell_angle_gamma  70.61483
_cell_volume       189.38012
_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 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.74831 0.74831 0.00000 1.00000
  Se4 Se 0.25169 0.25169 0.00000 1.00000
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