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Tm10Zn3Fe

Alexandria ALEX

Alex-ID: agm022467408 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Tm10Zn3Fe
Alex-ID
agm022467408
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
694.72
ų
Cell a
9.2280
Å
Cell b
9.2280
Å
Cell c
9.4202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm10Zn3Fe
Tm
20.00 · 71.4%
Zn
6.00 · 21.4%
Fe
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-119.1712
eV
Raw total energy
-119.1712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_10_spg194

Decomposition

Tm10Zn3Fe

Computed at

2024-12-10 18:10:39

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: agm022467408).

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 agm022467408
data_agm022467408
_cell_length_a     9.22802
_cell_length_b     9.22802
_cell_length_c     9.42019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       694.71625
_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 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.54178 0.45822 0.25000 1.00000
  Tm4 Tm 0.54178 0.08355 0.25000 1.00000
  Tm5 Tm 0.91645 0.45822 0.25000 1.00000
  Tm6 Tm 0.45822 0.54178 0.75000 1.00000
  Tm7 Tm 0.45822 0.91645 0.75000 1.00000
  Tm8 Tm 0.08355 0.54178 0.75000 1.00000
  Tm9 Tm 0.20933 0.79067 0.43762 1.00000
  Tm10 Tm 0.20933 0.41867 0.43762 1.00000
  Tm11 Tm 0.58133 0.79067 0.43762 1.00000
  Tm12 Tm 0.79067 0.20933 0.56238 1.00000
  Tm13 Tm 0.79067 0.58133 0.56238 1.00000
  Tm14 Tm 0.41867 0.20933 0.56238 1.00000
  Tm15 Tm 0.79067 0.20933 0.93762 1.00000
  Tm16 Tm 0.79067 0.58133 0.93762 1.00000
  Tm17 Tm 0.41867 0.20933 0.93762 1.00000
  Tm18 Tm 0.20933 0.79067 0.06238 1.00000
  Tm19 Tm 0.20933 0.41867 0.06238 1.00000
  Tm20 Tm 0.58133 0.79067 0.06238 1.00000
  Zn1 Zn 0.88699 0.11301 0.25000 1.00000
  Zn2 Zn 0.88699 0.77399 0.25000 1.00000
  Zn3 Zn 0.22601 0.11301 0.25000 1.00000
  Zn4 Zn 0.11301 0.88699 0.75000 1.00000
  Zn5 Zn 0.11301 0.22601 0.75000 1.00000
  Zn6 Zn 0.77399 0.88699 0.75000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
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