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SrCa2Tb3

Alexandria ALEX

Alex-ID: agm019378673 · Space group: C2/m (#12)

Basic Information

Formula
SrCa2Tb3
Alex-ID
agm019378673
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
455.33
ų
Cell a
9.9212
Å
Cell b
9.9212
Å
Cell c
13.2548
Å
α angle
70.83
°
β angle
109.17
°
γ angle
158.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2Tb3
Sr
2.00 · 16.7%
Ca
4.00 · 33.3%
Tb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-38.2484
eV
Raw total energy
-38.2484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
15.7005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1001_spg12

Decomposition

Sr Ca Tb

Computed at

2025-04-13 13:48:43

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: agm019378673).

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 agm019378673
data_agm019378673
_cell_length_a     9.92123
_cell_length_b     9.92123
_cell_length_c     13.25475
_cell_angle_alpha  70.83198
_cell_angle_beta   109.16802
_cell_angle_gamma  158.26534
_cell_volume       455.33090
_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 0.41769 0.58231 0.05166 1.00000
  Sr2 Sr 0.58231 0.41769 0.94834 1.00000
  Ca1 Ca 0.90491 0.09509 0.76510 1.00000
  Ca2 Ca 0.09509 0.90491 0.23490 1.00000
  Ca3 Ca 0.25802 0.74198 0.14654 1.00000
  Ca4 Ca 0.74198 0.25802 0.85346 1.00000
  Tb1 Tb 0.76191 0.23809 0.39706 1.00000
  Tb2 Tb 0.41702 0.58298 0.53280 1.00000
  Tb3 Tb 0.07498 0.92502 0.68125 1.00000
  Tb4 Tb 0.92502 0.07498 0.31875 1.00000
  Tb5 Tb 0.58298 0.41702 0.46720 1.00000
  Tb6 Tb 0.23809 0.76191 0.60294 1.00000
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