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Y5Tm

Alexandria ALEX

Alex-ID: agm024904058 · Space group: Cmcm (#63)

Basic Information

Formula
Y5Tm
Alex-ID
agm024904058
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
381.18
ų
Cell a
9.4481
Å
Cell b
9.4481
Å
Cell c
11.4853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Tm
Y
10.00 · 83.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-73.5375
eV
Raw total energy
-73.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1722_spg12

Decomposition

Y5Tm

Computed at

2025-01-22 03:42:15

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: agm024904058).

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 agm024904058
data_agm024904058
_cell_length_a     9.44814
_cell_length_b     9.44814
_cell_length_c     11.48530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.17396
_cell_volume       381.18241
_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 0.22080 0.77920 0.25000 1.00000
  Y2 Y 0.77920 0.22080 0.75000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Y5 Y 0.33361 0.66639 0.99948 1.00000
  Y6 Y 0.66639 0.33361 0.00052 1.00000
  Y7 Y 0.66639 0.33361 0.49948 1.00000
  Y8 Y 0.33361 0.66639 0.50052 1.00000
  Y9 Y 0.88903 0.11097 0.25000 1.00000
  Y10 Y 0.11097 0.88903 0.75000 1.00000
  Tm1 Tm 0.55493 0.44507 0.25000 1.00000
  Tm2 Tm 0.44507 0.55493 0.75000 1.00000
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