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HEAS Data Platform · Materials Science Database

Tm10In20Ni9

Alexandria ALEX

Alex-ID: agm005240002 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Tm10In20Ni9
Alex-ID
agm005240002
Elements
3
Sites
78
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
1,625.98
ų
Cell a
13.3104
Å
Cell b
13.3104
Å
Cell c
9.1777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm10In20Ni9
Tm
20.00 · 25.6%
In
40.00 · 51.3%
Ni
18.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-335.9728
eV
Raw total energy
-335.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
33.7767
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A9B10C20_1_spg129

Decomposition

Tm10In20Ni9

Computed at

2023-03-27 08:59:26.567297

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: agm005240002).

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 agm005240002
data_agm005240002
_cell_length_a     13.31040
_cell_length_b     13.31040
_cell_length_c     9.17769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1625.98324
_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 0.00000 0.36075 1.00000
  Tm2 Tm 0.00000 0.50000 0.63925 1.00000
  Tm3 Tm 0.50000 0.00000 0.83303 1.00000
  Tm4 Tm 0.00000 0.50000 0.16697 1.00000
  Tm5 Tm 0.50000 0.27669 0.76769 1.00000
  Tm6 Tm 0.50000 0.72331 0.76769 1.00000
  Tm7 Tm 0.77669 0.00000 0.76769 1.00000
  Tm8 Tm 0.22331 0.00000 0.76769 1.00000
  Tm9 Tm 0.00000 0.22331 0.23231 1.00000
  Tm10 Tm 0.00000 0.77669 0.23231 1.00000
  Tm11 Tm 0.72331 0.50000 0.23231 1.00000
  Tm12 Tm 0.27669 0.50000 0.23231 1.00000
  Tm13 Tm 0.70319 0.20319 0.26806 1.00000
  Tm14 Tm 0.70319 0.79681 0.26806 1.00000
  Tm15 Tm 0.29681 0.20319 0.26806 1.00000
  Tm16 Tm 0.29681 0.79681 0.26806 1.00000
  Tm17 Tm 0.79681 0.29681 0.73194 1.00000
  Tm18 Tm 0.79681 0.70319 0.73194 1.00000
  Tm19 Tm 0.20319 0.29681 0.73194 1.00000
  Tm20 Tm 0.20319 0.70319 0.73194 1.00000
  In1 In 0.34511 0.65489 0.00000 1.00000
  In2 In 0.34511 0.34511 0.00000 1.00000
  In3 In 0.65489 0.65489 0.00000 1.00000
  In4 In 0.65489 0.34511 0.00000 1.00000
  In5 In 0.15489 0.84511 0.00000 1.00000
  In6 In 0.15489 0.15489 0.00000 1.00000
  In7 In 0.84511 0.84511 0.00000 1.00000
  In8 In 0.84511 0.15489 0.00000 1.00000
  In9 In 0.86891 0.13109 0.50000 1.00000
  In10 In 0.86891 0.86891 0.50000 1.00000
  In11 In 0.13109 0.13109 0.50000 1.00000
  In12 In 0.13109 0.86891 0.50000 1.00000
  In13 In 0.63109 0.36891 0.50000 1.00000
  In14 In 0.63109 0.63109 0.50000 1.00000
  In15 In 0.36891 0.36891 0.50000 1.00000
  In16 In 0.36891 0.63109 0.50000 1.00000
  In17 In 0.50000 0.83372 0.09133 1.00000
  In18 In 0.50000 0.16628 0.09133 1.00000
  In19 In 0.33372 0.00000 0.09133 1.00000
  In20 In 0.66628 0.00000 0.09133 1.00000
  In21 In 0.00000 0.66628 0.90867 1.00000
  In22 In 0.00000 0.33372 0.90867 1.00000
  In23 In 0.16628 0.50000 0.90867 1.00000
  In24 In 0.83372 0.50000 0.90867 1.00000
  In25 In 0.63190 0.13190 0.58930 1.00000
  In26 In 0.63190 0.86810 0.58930 1.00000
  In27 In 0.36810 0.13190 0.58930 1.00000
  In28 In 0.36810 0.86810 0.58930 1.00000
  In29 In 0.86810 0.36810 0.41070 1.00000
  In30 In 0.86810 0.63190 0.41070 1.00000
  In31 In 0.13190 0.36810 0.41070 1.00000
  In32 In 0.13190 0.63190 0.41070 1.00000
  In33 In 0.50000 0.61570 0.23575 1.00000
  In34 In 0.50000 0.38430 0.23575 1.00000
  In35 In 0.11570 0.00000 0.23575 1.00000
  In36 In 0.88430 0.00000 0.23575 1.00000
  In37 In 0.00000 0.88430 0.76425 1.00000
  In38 In 0.00000 0.11570 0.76425 1.00000
  In39 In 0.38430 0.50000 0.76425 1.00000
  In40 In 0.61570 0.50000 0.76425 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.77918 0.40530 1.00000
  Ni4 Ni 0.50000 0.22082 0.40530 1.00000
  Ni5 Ni 0.27918 0.00000 0.40530 1.00000
  Ni6 Ni 0.72082 0.00000 0.40530 1.00000
  Ni7 Ni 0.00000 0.72082 0.59470 1.00000
  Ni8 Ni 0.00000 0.27918 0.59470 1.00000
  Ni9 Ni 0.22082 0.50000 0.59470 1.00000
  Ni10 Ni 0.77918 0.50000 0.59470 1.00000
  Ni11 Ni 0.84481 0.34481 0.10735 1.00000
  Ni12 Ni 0.84481 0.65519 0.10735 1.00000
  Ni13 Ni 0.15519 0.34481 0.10735 1.00000
  Ni14 Ni 0.15519 0.65519 0.10735 1.00000
  Ni15 Ni 0.65519 0.15519 0.89265 1.00000
  Ni16 Ni 0.65519 0.84481 0.89265 1.00000
  Ni17 Ni 0.34481 0.15519 0.89265 1.00000
  Ni18 Ni 0.34481 0.84481 0.89265 1.00000
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