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Tm8TiCu4

Alexandria ALEX

Alex-ID: agm098142183 · Space group: Pm (#6)

Basic Information

Formula
Tm8TiCu4
Alex-ID
agm098142183
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
309.14
ų
Cell a
4.5689
Å
Cell b
8.5684
Å
Cell c
9.5842
Å
α angle
124.52
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8TiCu4
Tm
8.00 · 61.5%
Ti
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-60.1240
eV
Raw total energy
-60.1240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.7069
Total magnetisation
0.8432
μB

Additional Information

Prototype ID

AB4C8_1674_spg1

Decomposition

Tm Ti TmCu

Computed at

2025-06-22 18:10:02

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: agm098142183).

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 agm098142183
data_agm098142183
_cell_length_a     4.56890
_cell_length_b     8.56835
_cell_length_c     9.58422
_cell_angle_alpha  124.51909
_cell_angle_beta   90.02322
_cell_angle_gamma  90.00332
_cell_volume       309.14322
_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
  Tm1 Tm 0.30779 0.38674 0.44598 1.00000
  Tm2 Tm 0.30823 0.15000 0.83239 1.00000
  Tm3 Tm 0.30810 0.62235 0.22456 1.00000
  Tm4 Tm 0.30750 0.60441 0.86571 1.00000
  Tm5 Tm 0.80797 0.30482 0.15668 1.00000
  Tm6 Tm 0.80760 0.23870 0.62624 1.00000
  Tm7 Tm 0.80789 0.90131 0.20839 1.00000
  Tm8 Tm 0.80858 0.79127 0.53955 1.00000
  Ti1 Ti 0.30753 0.01842 0.06730 1.00000
  Cu1 Cu 0.80692 0.91247 0.90160 1.00000
  Cu2 Cu 0.30708 0.01157 0.47479 1.00000
  Cu3 Cu 0.80737 0.47835 0.98655 1.00000
  Cu4 Cu 0.80745 0.57959 0.67026 1.00000
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