Navigation

HEAS Data Platform · Materials Science Database

Tm2Zn2FeNi5

Alexandria ALEX

Alex-ID: agm005140388 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm2Zn2FeNi5
Alex-ID
agm005140388
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
293.32
ų
Cell a
3.4753
Å
Cell b
9.1869
Å
Cell c
9.1869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zn2FeNi5
Tm
4.00 · 20.0%
Zn
4.00 · 20.0%
Fe
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-0.2155
eV/atom
Corrected total energy
-102.0723
eV
Raw total energy
-102.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7312
Total magnetisation
6.9340
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TmZnNi4 Tm6Zn4Ni13 TmZn3Ni2 Fe

Computed at

2022-07-14 19:29:36.006472

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: agm005140388).

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 agm005140388
data_agm005140388
_cell_length_a     3.47534
_cell_length_b     9.18690
_cell_length_c     9.18690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.31555
_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 0.67591 0.17591 1.00000
  Tm2 Tm 0.00000 0.32409 0.82409 1.00000
  Tm3 Tm 0.00000 0.17591 0.32409 1.00000
  Tm4 Tm 0.00000 0.82409 0.67591 1.00000
  Zn1 Zn 0.00000 0.12268 0.62268 1.00000
  Zn2 Zn 0.00000 0.87732 0.37732 1.00000
  Zn3 Zn 0.00000 0.62268 0.87732 1.00000
  Zn4 Zn 0.00000 0.37732 0.12268 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.19492 0.05615 1.00000
  Ni2 Ni 0.50000 0.80508 0.94385 1.00000
  Ni3 Ni 0.50000 0.05615 0.80508 1.00000
  Ni4 Ni 0.50000 0.69492 0.44385 1.00000
  Ni5 Ni 0.50000 0.94385 0.19492 1.00000
  Ni6 Ni 0.50000 0.30508 0.55615 1.00000
  Ni7 Ni 0.50000 0.55615 0.69492 1.00000
  Ni8 Ni 0.50000 0.44385 0.30508 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
Get direct link