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Tm8ThSc2

Alexandria ALEX

Alex-ID: agm005991674 · Space group: Immm (#71)

Basic Information

Formula
Tm8ThSc2
Alex-ID
agm005991674
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.66
ų
Cell a
5.2279
Å
Cell b
8.1061
Å
Cell c
9.1526
Å
α angle
116.28
°
β angle
106.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8ThSc2
Tm
8.00 · 72.7%
Th
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-54.4045
eV
Raw total energy
-54.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
20.0970
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tm(ThSc3)2 Tm Tm2Th

Computed at

2023-09-29 23:09:37

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: agm005991674).

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 agm005991674
data_agm005991674
_cell_length_a     5.22792
_cell_length_b     8.10613
_cell_length_c     9.15261
_cell_angle_alpha  116.28391
_cell_angle_beta   106.59206
_cell_angle_gamma  89.99994
_cell_volume       329.66036
_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 0.64793 0.85528 0.29585 1.00000
  Tm2 Tm 0.35214 0.55942 0.70429 1.00000
  Tm3 Tm 0.15889 0.15897 0.31778 1.00000
  Tm4 Tm 0.99997 0.29564 0.99995 1.00000
  Tm5 Tm 0.84111 0.84103 0.68222 1.00000
  Tm6 Tm 0.64786 0.44058 0.29571 1.00000
  Tm7 Tm 0.35207 0.14472 0.70415 1.00000
  Tm8 Tm 0.00003 0.70436 0.00005 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.20069 0.70059 0.40138 1.00000
  Sc2 Sc 0.79931 0.29941 0.59862 1.00000
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