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ThMnSb3

Alexandria ALEX

Alex-ID: agm003728131 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
ThMnSb3
Alex-ID
agm003728131
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
502.44
ų
Cell a
6.1119
Å
Cell b
6.3156
Å
Cell c
13.0165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMnSb3
Th
4.00 · 20.0%
Mn
4.00 · 20.0%
Sb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.4521
eV/atom
Corrected total energy
-124.8787
eV
Raw total energy
-124.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.3837
Total magnetisation
11.6762
μB

Additional Information

Prototype ID

ABC3_5010_spg13

Decomposition

MnSb ThSb2

Computed at

2022-04-16 05:18:27.852820

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: agm003728131).

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 agm003728131
data_agm003728131
_cell_length_a     6.11188
_cell_length_b     6.31564
_cell_length_c     13.01649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.44200
_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
  Th1 Th 0.75000 0.49672 0.69189 1.00000
  Th2 Th 0.25000 0.50328 0.30811 1.00000
  Th3 Th 0.75000 0.99672 0.30811 1.00000
  Th4 Th 0.25000 0.00328 0.69189 1.00000
  Mn1 Mn 0.50000 0.25000 0.09130 1.00000
  Mn2 Mn 0.00000 0.75000 0.90870 1.00000
  Mn3 Mn 0.50000 0.75000 0.90870 1.00000
  Mn4 Mn 0.00000 0.25000 0.09130 1.00000
  Sb1 Sb 0.00000 0.25000 0.49919 1.00000
  Sb2 Sb 0.50000 0.75000 0.50081 1.00000
  Sb3 Sb 0.00000 0.75000 0.50081 1.00000
  Sb4 Sb 0.50000 0.25000 0.49919 1.00000
  Sb5 Sb 0.25000 0.09839 0.93746 1.00000
  Sb6 Sb 0.75000 0.90161 0.06254 1.00000
  Sb7 Sb 0.25000 0.59839 0.06254 1.00000
  Sb8 Sb 0.75000 0.40161 0.93746 1.00000
  Sb9 Sb 0.25000 0.50905 0.77054 1.00000
  Sb10 Sb 0.75000 0.49095 0.22946 1.00000
  Sb11 Sb 0.25000 0.00905 0.22946 1.00000
  Sb12 Sb 0.75000 0.99095 0.77054 1.00000
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