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Li4Tm8Sc

Alexandria ALEX

Alex-ID: agm097716668 · Space group: Pm (#6)

Basic Information

Formula
Li4Tm8Sc
Alex-ID
agm097716668
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
355.92
ų
Cell a
3.3794
Å
Cell b
10.4762
Å
Cell c
11.1085
Å
α angle
64.83
°
β angle
90.01
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Tm8Sc
Li
4.00 · 30.8%
Tm
8.00 · 61.5%
Sc
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
0.1691
eV/atom
Corrected total energy
-47.5605
eV
Raw total energy
-47.5605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1676_spg1

Decomposition

Li Tm Sc

Computed at

2025-06-16 12:00:22

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: agm097716668).

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 agm097716668
data_agm097716668
_cell_length_a     3.37935
_cell_length_b     10.47619
_cell_length_c     11.10847
_cell_angle_alpha  64.82622
_cell_angle_beta   90.01214
_cell_angle_gamma  89.91247
_cell_volume       355.91717
_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
  Li1 Li 0.77344 0.78614 0.00076 1.00000
  Li2 Li 0.26955 0.49751 0.06768 1.00000
  Li3 Li 0.26630 0.61095 0.54021 1.00000
  Li4 Li 0.77012 0.92004 0.46207 1.00000
  Tm1 Tm 0.77000 0.18277 0.12233 1.00000
  Tm2 Tm 0.76842 0.54535 0.31531 1.00000
  Tm3 Tm 0.76618 0.67506 0.76680 1.00000
  Tm4 Tm 0.76839 0.26896 0.64081 1.00000
  Tm5 Tm 0.27121 0.86361 0.23966 1.00000
  Tm6 Tm 0.26951 0.23206 0.38153 1.00000
  Tm7 Tm 0.26781 0.38196 0.84253 1.00000
  Tm8 Tm 0.26778 0.97095 0.69361 1.00000
  Sc1 Sc 0.27128 0.06463 0.92671 1.00000
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