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TmTh2MnSb4

Alexandria ALEX

Alex-ID: agm013430596 · Space group: I4/mmm (#139)

Basic Information

Formula
TmTh2MnSb4
Alex-ID
agm013430596
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.34
ų
Cell a
7.6559
Å
Cell b
7.6559
Å
Cell c
7.6559
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh2MnSb4
Tm
1.00 · 12.5%
Th
2.00 · 25.0%
Mn
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
-0.5803
eV/atom
Corrected total energy
-49.6175
eV
Raw total energy
-49.6175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.4448
Total magnetisation
4.7766
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

ThSb2 Th3Sb4 TmSb Mn

Computed at

2024-05-30 03:02:46.683053

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: agm013430596).

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 agm013430596
data_agm013430596
_cell_length_a     7.65589
_cell_length_b     7.65589
_cell_length_c     7.65589
_cell_angle_alpha  131.79933
_cell_angle_beta   131.79933
_cell_angle_gamma  70.54614
_cell_volume       244.33721
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.25368 0.25368 0.00000 1.00000
  Sb4 Sb 0.74632 0.74632 0.00000 1.00000
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