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Tm(CuSe3)4

Alexandria ALEX

Alex-ID: agm099401337 · Space group: P1 (#1)

Basic Information

Formula
Tm(CuSe3)4
Alex-ID
agm099401337
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
405.60
ų
Cell a
4.8820
Å
Cell b
9.6017
Å
Cell c
8.8612
Å
α angle
90.78
°
β angle
79.39
°
γ angle
96.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(CuSe3)4
Tm
1.00 · 5.9%
Cu
4.00 · 23.5%
Se
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-66.1662
eV
Raw total energy
-66.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1605_spg1

Decomposition

CuSe Tm2Se3 Se

Computed at

2025-04-14 19:18:57

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: agm099401337).

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 agm099401337
data_agm099401337
_cell_length_a     4.88197
_cell_length_b     9.60169
_cell_length_c     8.86118
_cell_angle_alpha  90.78399
_cell_angle_beta   79.38639
_cell_angle_gamma  96.53494
_cell_volume       405.59870
_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 0.39017 0.79608 0.86171 1.00000
  Cu1 Cu 0.20125 0.14081 0.90495 1.00000
  Cu2 Cu 0.06317 0.02894 0.30478 1.00000
  Cu3 Cu 0.75901 0.24696 0.04794 1.00000
  Cu4 Cu 0.96334 0.49726 0.40869 1.00000
  Se1 Se 0.56912 0.05895 0.71287 1.00000
  Se2 Se 0.57328 0.04303 0.43783 1.00000
  Se3 Se 0.40228 0.47562 0.78640 1.00000
  Se4 Se 0.43839 0.42311 0.11608 1.00000
  Se5 Se 0.82186 0.69555 0.00846 1.00000
  Se6 Se 0.49728 0.76511 0.46005 1.00000
  Se7 Se 0.41788 0.01932 0.07304 1.00000
  Se8 Se 0.44842 0.49157 0.49161 1.00000
  Se9 Se 0.91209 0.71955 0.73006 1.00000
  Se10 Se 0.02613 0.76008 0.36169 1.00000
  Se11 Se 0.99236 0.30427 0.78858 1.00000
  Se12 Se 0.02397 0.28377 0.25526 1.00000
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