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Y4TmO2

Alexandria ALEX

Alex-ID: agm096490404 · Space group: Pm (#6)

Basic Information

Formula
Y4TmO2
Alex-ID
agm096490404
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
168.00
ų
Cell a
3.5708
Å
Cell b
5.6038
Å
Cell c
8.8143
Å
α angle
72.27
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TmO2
Y
4.00 · 57.1%
Tm
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-1.7981
eV/atom
Corrected total energy
-52.8266
eV
Raw total energy
-51.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6192_spg6

Decomposition

Y2O3 Tm2O3 Y

Computed at

2025-04-11 11:13:08

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: agm096490404).

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 agm096490404
data_agm096490404
_cell_length_a     3.57077
_cell_length_b     5.60384
_cell_length_c     8.81432
_cell_angle_alpha  72.27319
_cell_angle_beta   89.98587
_cell_angle_gamma  90.00749
_cell_volume       168.00044
_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 0.14302 0.59640 0.23486 1.00000
  Y2 Y 0.14266 0.79375 0.76791 1.00000
  Y3 Y 0.64300 0.99084 0.40431 1.00000
  Y4 Y 0.64263 0.40649 0.59496 1.00000
  Tm1 Tm 0.64294 0.12761 0.99819 1.00000
  O1 O 0.14292 0.88993 0.99544 1.00000
  O2 O 0.14283 0.69497 0.50434 1.00000
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