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Tm(Mn3Ni)3

Alexandria ALEX

Alex-ID: agm010484791 · Space group: Imm2 (#44)

Basic Information

Formula
Tm(Mn3Ni)3
Alex-ID
agm010484791
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
163.13
ų
Cell a
6.3320
Å
Cell b
6.3320
Å
Cell c
6.3320
Å
α angle
136.15
°
β angle
98.88
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Mn3Ni)3
Tm
1.00 · 7.7%
Mn
9.00 · 69.2%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.0083
eV/atom
Corrected total energy
-104.4571
eV
Raw total energy
-104.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
15.0979
Total magnetisation
3.7783
μB

Additional Information

Prototype ID

AB3C9_619_spg44

Decomposition

TmNi3 Mn

Computed at

2024-07-10 20:58:27.904290

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: agm010484791).

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 agm010484791
data_agm010484791
_cell_length_a     6.33198
_cell_length_b     6.33198
_cell_length_c     6.33198
_cell_angle_alpha  136.14943
_cell_angle_beta   98.87836
_cell_angle_gamma  97.15268
_cell_volume       163.13353
_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 0.00330 0.00330 0.00000 1.00000
  Mn1 Mn 0.64539 0.64539 0.00000 1.00000
  Mn2 Mn 0.21624 0.49856 0.71767 1.00000
  Mn3 Mn 0.78089 0.49856 0.28233 1.00000
  Mn4 Mn 0.76339 0.26339 0.50000 1.00000
  Mn5 Mn 0.23920 0.73920 0.50000 1.00000
  Mn6 Mn 0.50098 0.49586 0.49949 1.00000
  Mn7 Mn 0.50098 0.00149 0.00512 1.00000
  Mn8 Mn 0.99637 0.00149 0.50051 1.00000
  Mn9 Mn 0.99637 0.49586 0.99488 1.00000
  Ni1 Ni 0.65031 0.99845 0.65186 1.00000
  Ni2 Ni 0.34660 0.99845 0.34814 1.00000
  Ni3 Ni 0.35997 0.35997 0.00000 1.00000
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