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Tm4(Ga8Ni3)3

Alexandria ALEX

Alex-ID: agm008601034 · Space group: P-1 (#2)

Basic Information

Formula
Tm4(Ga8Ni3)3
Alex-ID
agm008601034
Elements
3
Sites
37
Space group
P-1 (#2)
Crystal system
triclinic
Volume
582.73
ų
Cell a
7.2896
Å
Cell b
7.2908
Å
Cell c
12.8922
Å
α angle
79.21
°
β angle
84.62
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4(Ga8Ni3)3
Tm
4.00 · 10.8%
Ga
24.00 · 64.9%
Ni
9.00 · 24.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4828
eV/atom
Corrected total energy
-160.5598
eV
Raw total energy
-160.5598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
8.6076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C24_1_spg2

Decomposition

Tm4(Ga8Ni3)3

Computed at

2025-02-02 12:30:25

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: agm008601034).

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 agm008601034
data_agm008601034
_cell_length_a     7.28957
_cell_length_b     7.29084
_cell_length_c     12.89215
_cell_angle_alpha  79.20679
_cell_angle_beta   84.62196
_cell_angle_gamma  59.97305
_cell_volume       582.72780
_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 0.83335 0.56357 0.80630 1.00000
  Tm2 Tm 0.16665 0.43643 0.19370 1.00000
  Tm3 Tm 0.50059 0.23101 0.80622 1.00000
  Tm4 Tm 0.49941 0.76899 0.19378 1.00000
  Ga1 Ga 0.16671 0.51481 0.94515 1.00000
  Ga2 Ga 0.83329 0.48519 0.05485 1.00000
  Ga3 Ga 0.16572 0.98149 0.55849 1.00000
  Ga4 Ga 0.83428 0.01851 0.44151 1.00000
  Ga5 Ga 0.83304 0.64684 0.55719 1.00000
  Ga6 Ga 0.16696 0.35316 0.44281 1.00000
  Ga7 Ga 0.83380 0.38238 0.33442 1.00000
  Ga8 Ga 0.16620 0.61762 0.66558 1.00000
  Ga9 Ga 0.49434 0.94471 0.66577 1.00000
  Ga10 Ga 0.50566 0.05529 0.33423 1.00000
  Ga11 Ga 0.83905 0.27156 0.66641 1.00000
  Ga12 Ga 0.16095 0.72844 0.33359 1.00000
  Ga13 Ga 0.50348 0.85146 0.94512 1.00000
  Ga14 Ga 0.49652 0.14854 0.05488 1.00000
  Ga15 Ga 0.83047 0.18634 0.94957 1.00000
  Ga16 Ga 0.16953 0.81366 0.05043 1.00000
  Ga17 Ga 0.49993 0.68562 0.44301 1.00000
  Ga18 Ga 0.50007 0.31438 0.55699 1.00000
  Ga19 Ga 0.83397 0.89413 0.18464 1.00000
  Ga20 Ga 0.16603 0.10587 0.81536 1.00000
  Ga21 Ga 0.37739 0.68411 0.81506 1.00000
  Ga22 Ga 0.62261 0.31589 0.18494 1.00000
  Ga23 Ga 0.95519 0.89541 0.81538 1.00000
  Ga24 Ga 0.04481 0.10459 0.18462 1.00000
  Ni1 Ni 0.50698 0.61356 0.63774 1.00000
  Ni2 Ni 0.49302 0.38644 0.36226 1.00000
  Ni3 Ni 0.83110 0.83113 0.99985 1.00000
  Ni4 Ni 0.16890 0.16887 0.00015 1.00000
  Ni5 Ni 0.83324 0.70532 0.36232 1.00000
  Ni6 Ni 0.16676 0.29468 0.63768 1.00000
  Ni7 Ni 0.82576 0.95365 0.63768 1.00000
  Ni8 Ni 0.17424 0.04635 0.36232 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
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