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Y4Tm

Alexandria ALEX

Alex-ID: agm055877297 · Space group: P2_1/m (#11)

Basic Information

Formula
Y4Tm
Alex-ID
agm055877297
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
321.86
ų
Cell a
6.2948
Å
Cell b
5.6275
Å
Cell c
9.6152
Å
α angle
90.00
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Tm
Y
8.00 · 80.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-60.6740
eV
Raw total energy
-60.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_51_spg20

Decomposition

Y5Tm YTm2

Computed at

2025-03-07 21:36:42

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: agm055877297).

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 agm055877297
data_agm055877297
_cell_length_a     6.29476
_cell_length_b     5.62749
_cell_length_c     9.61523
_cell_angle_alpha  90.00000
_cell_angle_beta   109.09821
_cell_angle_gamma  90.00000
_cell_volume       321.85979
_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 0.36625 0.75000 0.39943 1.00000
  Y2 Y 0.63375 0.25000 0.60057 1.00000
  Y3 Y 0.83234 0.25000 0.99936 1.00000
  Y4 Y 0.16766 0.75000 0.00064 1.00000
  Y5 Y 0.76294 0.75000 0.19908 1.00000
  Y6 Y 0.23706 0.25000 0.80092 1.00000
  Y7 Y 0.03146 0.25000 0.39866 1.00000
  Y8 Y 0.96854 0.75000 0.60134 1.00000
  Tm1 Tm 0.56747 0.75000 0.79968 1.00000
  Tm2 Tm 0.43253 0.25000 0.20032 1.00000
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