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Sr7Ca3Ac

Alexandria ALEX

Alex-ID: agm005986243 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sr7Ca3Ac
Alex-ID
agm005986243
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,182.73
ų
Cell a
11.2572
Å
Cell b
11.2572
Å
Cell c
10.4173
Å
α angle
90.03
°
β angle
90.03
°
γ angle
116.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Ca3Ac
Sr
14.00 · 63.6%
Ca
6.00 · 27.3%
Ac
2.00 · 9.1%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
0.2013
eV/atom
Corrected total energy
-39.4537
eV
Raw total energy
-39.4537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
28.7692
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_210_spg63

Decomposition

Sr Ca Ac

Computed at

2023-08-11 18:34:19.719781

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: agm005986243).

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 agm005986243
data_agm005986243
_cell_length_a     11.25723
_cell_length_b     11.25723
_cell_length_c     10.41732
_cell_angle_alpha  90.03060
_cell_angle_beta   90.03060
_cell_angle_gamma  116.37355
_cell_volume       1182.73188
_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 0.10823 0.76934 0.25046 1.00000
  Sr2 Sr 0.23066 0.89177 0.74954 1.00000
  Sr3 Sr 0.11361 0.40445 0.43487 1.00000
  Sr4 Sr 0.11291 0.40345 0.06561 1.00000
  Sr5 Sr 0.59655 0.88709 0.93439 1.00000
  Sr6 Sr 0.59555 0.88639 0.56513 1.00000
  Sr7 Sr 0.24631 0.24631 0.75002 1.00000
  Sr8 Sr 0.75369 0.75369 0.24998 1.00000
  Sr9 Sr 0.40345 0.11291 0.06561 1.00000
  Sr10 Sr 0.40445 0.11361 0.43487 1.00000
  Sr11 Sr 0.88709 0.59655 0.93439 1.00000
  Sr12 Sr 0.88639 0.59555 0.56513 1.00000
  Sr13 Sr 0.76934 0.10823 0.25046 1.00000
  Sr14 Sr 0.89177 0.23066 0.74954 1.00000
  Ca1 Ca 0.27591 0.58834 0.75080 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.41166 0.72409 0.24920 1.00000
  Ca5 Ca 0.58834 0.27591 0.75080 1.00000
  Ca6 Ca 0.72409 0.41166 0.24920 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
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