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Ac3TmSi7

Alexandria ALEX

Alex-ID: agm005992391 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac3TmSi7
Alex-ID
agm005992391
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
513.92
ų
Cell a
4.3884
Å
Cell b
10.0223
Å
Cell c
11.9753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TmSi7
Ac
6.00 · 27.3%
Tm
2.00 · 9.1%
Si
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.5688
eV/atom
Corrected total energy
-122.0287
eV
Raw total energy
-122.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.0725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

AcSi2 TmSi

Computed at

2023-08-12 21:15:58.433116

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: agm005992391).

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 agm005992391
data_agm005992391
_cell_length_a     4.38844
_cell_length_b     10.02226
_cell_length_c     11.97528
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  102.64647
_cell_volume       513.91997
_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
  Ac1 Ac 0.10592 0.21185 0.45162 1.00000
  Ac2 Ac 0.89408 0.78815 0.54838 1.00000
  Ac3 Ac 0.24598 0.49195 0.75000 1.00000
  Ac4 Ac 0.75402 0.50805 0.25000 1.00000
  Ac5 Ac 0.10593 0.21185 0.04838 1.00000
  Ac6 Ac 0.89408 0.78815 0.95162 1.00000
  Tm1 Tm 0.95417 0.90835 0.25000 1.00000
  Tm2 Tm 0.04583 0.09165 0.75000 1.00000
  Si1 Si 0.42889 0.85777 0.75000 1.00000
  Si2 Si 0.57111 0.14223 0.25000 1.00000
  Si3 Si 0.48758 0.97516 0.40292 1.00000
  Si4 Si 0.51242 0.02484 0.59708 1.00000
  Si5 Si 0.51242 0.02484 0.90292 1.00000
  Si6 Si 0.48758 0.97516 0.09708 1.00000
  Si7 Si 0.36722 0.73444 0.34881 1.00000
  Si8 Si 0.63278 0.26556 0.65119 1.00000
  Si9 Si 0.26967 0.53934 0.46719 1.00000
  Si10 Si 0.73033 0.46066 0.53281 1.00000
  Si11 Si 0.73033 0.46066 0.96719 1.00000
  Si12 Si 0.26967 0.53934 0.03281 1.00000
  Si13 Si 0.36722 0.73444 0.15119 1.00000
  Si14 Si 0.63278 0.26556 0.84881 1.00000
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