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TmThNi

Alexandria ALEX

Alex-ID: agm005651938 · Space group: Fdd2 (#43)

Basic Information

Formula
TmThNi
Alex-ID
agm005651938
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
295.52
ų
Cell a
3.7247
Å
Cell b
6.9763
Å
Cell c
11.9471
Å
α angle
87.62
°
β angle
81.03
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThNi
Tm
4.00 · 33.3%
Th
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-73.4046
eV
Raw total energy
-73.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
12.0373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11054_spg43

Decomposition

Th TmNi

Computed at

2023-06-18 02:10:33.941331

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: agm005651938).

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 agm005651938
data_agm005651938
_cell_length_a     3.72470
_cell_length_b     6.97629
_cell_length_c     11.94714
_cell_angle_alpha  87.61503
_cell_angle_beta   81.03201
_cell_angle_gamma  74.51689
_cell_volume       295.51841
_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 0.07272 0.83887 0.58955 1.00000
  Tm2 Tm 0.66160 0.66113 0.08955 1.00000
  Tm3 Tm 0.50114 0.16113 0.41045 1.00000
  Tm4 Tm 0.41227 0.33887 0.91045 1.00000
  Th1 Th 0.17201 0.88743 0.86427 1.00000
  Th2 Th 0.80945 0.61257 0.36427 1.00000
  Th3 Th 0.92372 0.11257 0.13573 1.00000
  Th4 Th 0.78628 0.38743 0.63573 1.00000
  Ni1 Ni 0.43621 0.10248 0.68705 1.00000
  Ni2 Ni 0.28870 0.39752 0.18705 1.00000
  Ni3 Ni 0.22575 0.89752 0.31295 1.00000
  Ni4 Ni 0.87327 0.60248 0.81295 1.00000
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