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HEAS Data Platform · Materials Science Database

Tm4Ni2Ag5

Alexandria ALEX

Alex-ID: agm005679568 · Space group: P2/m (#10)

Basic Information

Formula
Tm4Ni2Ag5
Alex-ID
agm005679568
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
228.97
ų
Cell a
3.5706
Å
Cell b
7.2183
Å
Cell c
8.9415
Å
α angle
96.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ni2Ag5
Tm
4.00 · 36.4%
Ni
2.00 · 18.2%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.3397
eV/atom
Corrected total energy
-47.4466
eV
Raw total energy
-47.4466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Tm2Ni2Ag TmAg2

Computed at

2023-06-22 06:35:54.167479

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: agm005679568).

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 agm005679568
data_agm005679568
_cell_length_a     3.57065
_cell_length_b     7.21825
_cell_length_c     8.94148
_cell_angle_alpha  96.51624
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.96736
_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 0.50000 0.77487 0.56390 1.00000
  Tm2 Tm 0.50000 0.18674 0.85092 1.00000
  Tm3 Tm 0.50000 0.22513 0.43610 1.00000
  Tm4 Tm 0.50000 0.81326 0.14908 1.00000
  Ni1 Ni 0.00000 0.06900 0.63368 1.00000
  Ni2 Ni 0.00000 0.93100 0.36632 1.00000
  Ag1 Ag 0.00000 0.54358 0.32473 1.00000
  Ag2 Ag 0.00000 0.16276 0.14161 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.83724 0.85839 1.00000
  Ag5 Ag 0.00000 0.45642 0.67527 1.00000
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