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Ce3Si7Tc

Alexandria ALEX

Alex-ID: agm005992169 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce3Si7Tc
Alex-ID
agm005992169
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
414.63
ų
Cell a
4.0210
Å
Cell b
9.7841
Å
Cell c
10.7690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si7Tc
Ce
6.00 · 27.3%
Si
14.00 · 63.6%
Tc
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.5111
eV/atom
Corrected total energy
-143.5015
eV
Raw total energy
-143.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0925
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB3C7_177_spg63

Decomposition

CeSi2 Si7Tc4 Ce2Si5Tc3

Computed at

2023-08-12 21:38:23.641846

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: agm005992169).

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 agm005992169
data_agm005992169
_cell_length_a     4.02100
_cell_length_b     9.78410
_cell_length_c     10.76897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.85799
_cell_volume       414.63041
_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
  Ce1 Ce 0.10752 0.21504 0.44577 1.00000
  Ce2 Ce 0.89248 0.78496 0.55423 1.00000
  Ce3 Ce 0.23607 0.47214 0.75000 1.00000
  Ce4 Ce 0.76393 0.52786 0.25000 1.00000
  Ce5 Ce 0.10752 0.21504 0.05423 1.00000
  Ce6 Ce 0.89248 0.78496 0.94577 1.00000
  Si1 Si 0.38860 0.77720 0.75000 1.00000
  Si2 Si 0.61140 0.22280 0.25000 1.00000
  Si3 Si 0.49789 0.99578 0.37724 1.00000
  Si4 Si 0.50211 0.00422 0.62276 1.00000
  Si5 Si 0.50211 0.00422 0.87724 1.00000
  Si6 Si 0.49789 0.99578 0.12276 1.00000
  Si7 Si 0.37461 0.74922 0.35626 1.00000
  Si8 Si 0.62539 0.25078 0.64374 1.00000
  Si9 Si 0.26957 0.53913 0.46133 1.00000
  Si10 Si 0.73043 0.46087 0.53867 1.00000
  Si11 Si 0.73043 0.46087 0.96133 1.00000
  Si12 Si 0.26957 0.53913 0.03867 1.00000
  Si13 Si 0.37461 0.74922 0.14374 1.00000
  Si14 Si 0.62539 0.25078 0.85626 1.00000
  Tc1 Tc 0.94241 0.88482 0.25000 1.00000
  Tc2 Tc 0.05759 0.11518 0.75000 1.00000
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