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Tm2Al5ZnFe2

Alexandria ALEX

Alex-ID: agm005142131 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm2Al5ZnFe2
Alex-ID
agm005142131
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
345.19
ų
Cell a
4.0978
Å
Cell b
9.1781
Å
Cell c
9.1781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al5ZnFe2
Tm
4.00 · 20.0%
Al
10.00 · 50.0%
Zn
2.00 · 10.0%
Fe
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.2778
eV/atom
Corrected total energy
-97.3050
eV
Raw total energy
-97.3050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.7524
Total magnetisation
4.9201
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tm(Al2Fe)4 TmAlZn Tm(AlFe)6 TmAl2

Computed at

2022-07-14 11:26:39.290083

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: agm005142131).

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 agm005142131
data_agm005142131
_cell_length_a     4.09778
_cell_length_b     9.17812
_cell_length_c     9.17812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.18881
_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 0.68679 0.18679 1.00000
  Tm2 Tm 0.00000 0.31321 0.81321 1.00000
  Tm3 Tm 0.00000 0.18679 0.31321 1.00000
  Tm4 Tm 0.00000 0.81321 0.68679 1.00000
  Al1 Al 0.50000 0.21404 0.06008 1.00000
  Al2 Al 0.50000 0.78596 0.93992 1.00000
  Al3 Al 0.50000 0.06008 0.78596 1.00000
  Al4 Al 0.50000 0.71404 0.43992 1.00000
  Al5 Al 0.50000 0.93992 0.21404 1.00000
  Al6 Al 0.50000 0.28596 0.56008 1.00000
  Al7 Al 0.50000 0.56008 0.71404 1.00000
  Al8 Al 0.50000 0.43992 0.28596 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.09998 0.59998 1.00000
  Fe2 Fe 0.00000 0.90002 0.40002 1.00000
  Fe3 Fe 0.00000 0.59998 0.90002 1.00000
  Fe4 Fe 0.00000 0.40002 0.09998 1.00000
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