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Y12Tm5Th2

Alexandria ALEX

Alex-ID: agm005656361 · Space group: P-1 (#2)

Basic Information

Formula
Y12Tm5Th2
Alex-ID
agm005656361
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
615.88
ų
Cell a
8.7347
Å
Cell b
10.0091
Å
Cell c
11.2854
Å
α angle
131.98
°
β angle
109.61
°
γ angle
95.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Tm5Th2
Y
12.00 · 63.2%
Tm
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
0.1076
eV/atom
Corrected total energy
-112.7140
eV
Raw total energy
-112.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_534_spg1

Decomposition

Y5Tm YTmTh2 Tm2Th

Computed at

2023-06-26 15:24:34.198777

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: agm005656361).

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 agm005656361
data_agm005656361
_cell_length_a     8.73474
_cell_length_b     10.00914
_cell_length_c     11.28535
_cell_angle_alpha  131.98263
_cell_angle_beta   109.60884
_cell_angle_gamma  95.32648
_cell_volume       615.88083
_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 0.81890 0.67752 0.87428 1.00000
  Y2 Y 0.16360 0.54703 0.96233 1.00000
  Y3 Y 0.42713 0.38286 0.76521 1.00000
  Y4 Y 0.99317 0.63849 0.46458 1.00000
  Y5 Y 0.76868 0.91460 0.69201 1.00000
  Y6 Y 0.40684 0.11668 0.86240 1.00000
  Y7 Y 0.59420 0.88339 0.13780 1.00000
  Y8 Y 0.00670 0.36128 0.53548 1.00000
  Y9 Y 0.23057 0.08515 0.30771 1.00000
  Y10 Y 0.83676 0.45342 0.03773 1.00000
  Y11 Y 0.57286 0.61723 0.23485 1.00000
  Y12 Y 0.18095 0.32196 0.12430 1.00000
  Tm1 Tm 0.40621 0.64270 0.64326 1.00000
  Tm2 Tm 0.32114 0.82907 0.42959 1.00000
  Tm3 Tm 0.00044 0.00125 0.50223 1.00000
  Tm4 Tm 0.67795 0.17067 0.57001 1.00000
  Tm5 Tm 0.59359 0.35678 0.35630 1.00000
  Th1 Th 0.79621 0.11875 0.08041 1.00000
  Th2 Th 0.20412 0.88118 0.91952 1.00000
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