Ta3(CrSi)8

Alexandria ALEX

Alex-ID: agm005279010 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Ta3(CrSi)8

Alex-ID

agm005279010

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

987.05

Å³

Cell a

4.8190

Cell b

13.0735

Cell c

15.6673

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ta3(CrSi)8

12.00 · 15.8%

32.00 · 42.1%

Energy & Stability

Energy above hull

0.0126

eV/atom

Formation energy

-0.4236

eV/atom

Corrected total energy

-655.9095

Raw total energy

-655.9095

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

60.3424

Total magnetisation

0.3411

μB

Additional Information

Prototype ID

A3B8C8_4_spg62

Decomposition

TaCrSi Cr3Si CrSi2

Computed at

2024-10-09 00:17:03

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: agm005279010).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005279010
data_agm005279010
_cell_length_a     4.81896
_cell_length_b     13.07346
_cell_length_c     15.66730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       987.04755
_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
  Ta1 Ta 0.25000 0.56333 0.30502 1.00000
  Ta2 Ta 0.25000 0.06333 0.19498 1.00000
  Ta3 Ta 0.75000 0.43667 0.69498 1.00000
  Ta4 Ta 0.75000 0.93667 0.80502 1.00000
  Ta5 Ta 0.25000 0.86494 0.45813 1.00000
  Ta6 Ta 0.25000 0.36494 0.04187 1.00000
  Ta7 Ta 0.75000 0.13506 0.54187 1.00000
  Ta8 Ta 0.75000 0.63506 0.95813 1.00000
  Ta9 Ta 0.25000 0.75156 0.02880 1.00000
  Ta10 Ta 0.25000 0.25156 0.47120 1.00000
  Ta11 Ta 0.75000 0.24844 0.97120 1.00000
  Ta12 Ta 0.75000 0.74844 0.52880 1.00000
  Cr1 Cr 0.99357 0.86645 0.17121 1.00000
  Cr2 Cr 0.50643 0.36645 0.32879 1.00000
  Cr3 Cr 0.49357 0.13355 0.82879 1.00000
  Cr4 Cr 0.00643 0.63355 0.67121 1.00000
  Cr5 Cr 0.00643 0.13355 0.82879 1.00000
  Cr6 Cr 0.49357 0.63355 0.67121 1.00000
  Cr7 Cr 0.50643 0.86645 0.17121 1.00000
  Cr8 Cr 0.99357 0.36645 0.32879 1.00000
  Cr9 Cr 0.01107 0.56007 0.12247 1.00000
  Cr10 Cr 0.48893 0.06007 0.37753 1.00000
  Cr11 Cr 0.51107 0.43993 0.87753 1.00000
  Cr12 Cr 0.98893 0.93993 0.62247 1.00000
  Cr13 Cr 0.98893 0.43993 0.87753 1.00000
  Cr14 Cr 0.51107 0.93993 0.62247 1.00000
  Cr15 Cr 0.48893 0.56007 0.12247 1.00000
  Cr16 Cr 0.01107 0.06007 0.37753 1.00000
  Cr17 Cr 0.25000 0.63817 0.84530 1.00000
  Cr18 Cr 0.25000 0.13817 0.65470 1.00000
  Cr19 Cr 0.75000 0.36183 0.15470 1.00000
  Cr20 Cr 0.75000 0.86183 0.34530 1.00000
  Cr21 Cr 0.25000 0.95694 0.90438 1.00000
  Cr22 Cr 0.25000 0.45694 0.59562 1.00000
  Cr23 Cr 0.75000 0.04306 0.09562 1.00000
  Cr24 Cr 0.75000 0.54306 0.40438 1.00000
  Cr25 Cr 0.25000 0.62606 0.50639 1.00000
  Cr26 Cr 0.25000 0.12606 0.99361 1.00000
  Cr27 Cr 0.75000 0.37394 0.49361 1.00000
  Cr28 Cr 0.75000 0.87394 0.00639 1.00000
  Cr29 Cr 0.25000 0.81309 0.75111 1.00000
  Cr30 Cr 0.25000 0.31309 0.74889 1.00000
  Cr31 Cr 0.75000 0.18691 0.24889 1.00000
  Cr32 Cr 0.75000 0.68691 0.25111 1.00000
  Si1 Si 0.99886 0.71032 0.38224 1.00000
  Si2 Si 0.50114 0.21032 0.11776 1.00000
  Si3 Si 0.49886 0.28968 0.61776 1.00000
  Si4 Si 0.00114 0.78968 0.88224 1.00000
  Si5 Si 0.00114 0.28968 0.61776 1.00000
  Si6 Si 0.49886 0.78968 0.88224 1.00000
  Si7 Si 0.50114 0.71032 0.38224 1.00000
  Si8 Si 0.99886 0.21032 0.11776 1.00000
  Si9 Si 0.25000 0.70968 0.19529 1.00000
  Si10 Si 0.25000 0.20968 0.30471 1.00000
  Si11 Si 0.75000 0.29032 0.80471 1.00000
  Si12 Si 0.75000 0.79032 0.69529 1.00000
  Si13 Si 0.25000 0.90887 0.30063 1.00000
  Si14 Si 0.25000 0.40887 0.19937 1.00000
  Si15 Si 0.75000 0.09113 0.69937 1.00000
  Si16 Si 0.75000 0.59113 0.80063 1.00000
  Si17 Si 0.25000 0.55016 0.98181 1.00000
  Si18 Si 0.25000 0.05016 0.51819 1.00000
  Si19 Si 0.75000 0.44984 0.01819 1.00000
  Si20 Si 0.75000 0.94984 0.48181 1.00000
  Si21 Si 0.25000 0.95397 0.05507 1.00000
  Si22 Si 0.25000 0.45397 0.44493 1.00000
  Si23 Si 0.75000 0.04603 0.94493 1.00000
  Si24 Si 0.75000 0.54603 0.55507 1.00000
  Si25 Si 0.25000 0.77508 0.60430 1.00000
  Si26 Si 0.25000 0.27508 0.89570 1.00000
  Si27 Si 0.75000 0.22492 0.39570 1.00000
  Si28 Si 0.75000 0.72492 0.10430 1.00000
  Si29 Si 0.25000 0.99788 0.75114 1.00000
  Si30 Si 0.25000 0.49788 0.74886 1.00000
  Si31 Si 0.75000 0.00212 0.24886 1.00000
  Si32 Si 0.75000 0.50212 0.25114 1.00000

Get direct link