Navigation

HEAS Data Platform · Materials Science Database

Sr(Y2C)4

Alexandria ALEX

Alex-ID: agm097828346 · Space group: P1 (#1)

Basic Information

Formula
Sr(Y2C)4
Alex-ID
agm097828346
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.76
ų
Cell a
3.6052
Å
Cell b
9.9802
Å
Cell c
10.7506
Å
α angle
58.21
°
β angle
90.41
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Y2C)4
Sr
1.00 · 7.7%
Y
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.0952
eV/atom
Corrected total energy
-91.5273
eV
Raw total energy
-91.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.4323
Total magnetisation
1.5208
μB

Additional Information

Prototype ID

AB4C8_148_spg12

Decomposition

Y2C Sr

Computed at

2025-06-12 14:07:08

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: agm097828346).

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 agm097828346
data_agm097828346
_cell_length_a     3.60517
_cell_length_b     9.98024
_cell_length_c     10.75063
_cell_angle_alpha  58.20911
_cell_angle_beta   90.41297
_cell_angle_gamma  90.64765
_cell_volume       328.76042
_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
  Sr1 Sr 0.18951 0.92627 0.98598 1.00000
  Y1 Y 0.20227 0.17026 0.32028 1.00000
  Y2 Y 0.69582 0.54521 0.03725 1.00000
  Y3 Y 0.19196 0.55226 0.68111 1.00000
  Y4 Y 0.68154 0.25754 0.67683 1.00000
  Y5 Y 0.69497 0.83193 0.37128 1.00000
  Y6 Y 0.18525 0.52318 0.37292 1.00000
  Y7 Y 0.69104 0.24887 0.99520 1.00000
  Y8 Y 0.70339 0.89820 0.64276 1.00000
  C1 C 0.18411 0.25052 0.82704 1.00000
  C2 C 0.19239 0.37728 0.06868 1.00000
  C3 C 0.68845 0.54479 0.51396 1.00000
  C4 C 0.19929 0.87367 0.50672 1.00000
Get direct link