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HEAS Data Platform · Materials Science Database

ThMn3Ni2

Alexandria ALEX

Alex-ID: agm033346221 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ThMn3Ni2
Alex-ID
agm033346221
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.28
ų
Cell a
5.0895
Å
Cell b
5.0895
Å
Cell c
3.9995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn3Ni2
Th
1.00 · 16.7%
Mn
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-47.2651
eV
Raw total energy
-47.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
5.7905
Total magnetisation
3.3616
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Th2Ni7 Th3Ni5 Mn

Computed at

2024-09-14 11:19:51.822604

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: agm033346221).

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 agm033346221
data_agm033346221
_cell_length_a     5.08952
_cell_length_b     5.08952
_cell_length_c     3.99948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.22512
_cell_volume       91.28107
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.16192 0.83808 0.00000 1.00000
  Mn2 Mn 0.83808 0.16192 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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