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Y4TmCu2

Alexandria ALEX

Alex-ID: agm096159517 · Space group: Pm (#6)

Basic Information

Formula
Y4TmCu2
Alex-ID
agm096159517
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
182.28
ų
Cell a
3.6863
Å
Cell b
5.1302
Å
Cell c
9.7499
Å
α angle
90.48
°
β angle
81.35
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TmCu2
Y
4.00 · 57.1%
Tm
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-38.4194
eV
Raw total energy
-38.4194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_171_spg82

Decomposition

Y15Tm YTm5Cu6 YCu

Computed at

2025-04-10 17:34:56

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: agm096159517).

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 agm096159517
data_agm096159517
_cell_length_a     3.68634
_cell_length_b     5.13023
_cell_length_c     9.74986
_cell_angle_alpha  90.47686
_cell_angle_beta   81.35390
_cell_angle_gamma  89.88358
_cell_volume       182.28393
_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 0.60715 0.42498 0.77815 1.00000
  Y2 Y 0.87364 0.93381 0.33201 1.00000
  Y3 Y 0.19192 0.92277 0.62900 1.00000
  Y4 Y 0.42372 0.43251 0.24982 1.00000
  Tm1 Tm 0.51775 0.92853 0.00270 1.00000
  Cu1 Cu 0.01287 0.42329 0.01570 1.00000
  Cu2 Cu 0.87295 0.43411 0.49262 1.00000
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