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TmMn2Ni9

Alexandria ALEX

Alex-ID: agm005933643 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
TmMn2Ni9
Alex-ID
agm005933643
Elements
3
Sites
24
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
304.60
ų
Cell a
4.7067
Å
Cell b
8.0446
Å
Cell c
8.0446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMn2Ni9
Tm
2.00 · 8.3%
Mn
4.00 · 16.7%
Ni
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.1868
eV/atom
Corrected total energy
-154.2155
eV
Raw total energy
-154.2155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.6571
Total magnetisation
23.1763
μB

Additional Information

Prototype ID

AB2C9_14_spg127

Decomposition

MnNi3 TmNi5 Mn3Ni5

Computed at

2023-07-24 11:34:15.663539

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: agm005933643).

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 agm005933643
data_agm005933643
_cell_length_a     4.70673
_cell_length_b     8.04463
_cell_length_c     8.04463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.60107
_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 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.61893 0.11893 1.00000
  Mn2 Mn 0.00000 0.38107 0.88107 1.00000
  Mn3 Mn 0.00000 0.11893 0.38107 1.00000
  Mn4 Mn 0.00000 0.88107 0.61893 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.70961 0.56266 1.00000
  Ni4 Ni 0.50000 0.29039 0.43734 1.00000
  Ni5 Ni 0.50000 0.20961 0.93734 1.00000
  Ni6 Ni 0.50000 0.79039 0.06266 1.00000
  Ni7 Ni 0.50000 0.43734 0.70961 1.00000
  Ni8 Ni 0.50000 0.56266 0.29039 1.00000
  Ni9 Ni 0.50000 0.06266 0.20961 1.00000
  Ni10 Ni 0.50000 0.93734 0.79039 1.00000
  Ni11 Ni 0.75786 0.82129 0.32129 1.00000
  Ni12 Ni 0.75786 0.17871 0.67871 1.00000
  Ni13 Ni 0.75786 0.32129 0.17871 1.00000
  Ni14 Ni 0.75786 0.67871 0.82129 1.00000
  Ni15 Ni 0.24214 0.17871 0.67871 1.00000
  Ni16 Ni 0.24214 0.82129 0.32129 1.00000
  Ni17 Ni 0.24214 0.67871 0.82129 1.00000
  Ni18 Ni 0.24214 0.32129 0.17871 1.00000
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