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Ca2Sm3Zr2Ta2O15

Alexandria ALEX

Alex-ID: agm010132039 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
Ca2Sm3Zr2Ta2O15
Alex-ID
agm010132039
Elements
5
Sites
48
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
641.86
ų
Cell a
5.7122
Å
Cell b
5.7122
Å
Cell c
22.7142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm3Zr2Ta2O15
Ca
4.00 · 8.3%
Sm
6.00 · 12.5%
Zr
4.00 · 8.3%
Ta
4.00 · 8.3%
O
30.00 · 62.5%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-3.6151
eV/atom
Corrected total energy
-440.2216
eV
Raw total energy
-419.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
13.6309
Total magnetisation
2.0414
μB

Additional Information

Prototype ID

A2B2C2D3E15_0_spg165

Decomposition

Sm4Zr3O12 Ca4Ta2O9 CaZrO3 SmTaO4 Ta

Computed at

2024-11-10 18:00:19.994466

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: agm010132039).

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 agm010132039
data_agm010132039
_cell_length_a     5.71221
_cell_length_b     5.71221
_cell_length_c     22.71424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       641.85506
_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
  Ca1 Ca 0.33333 0.66667 0.51930 1.00000
  Ca2 Ca 0.66667 0.33333 0.48070 1.00000
  Ca3 Ca 0.66667 0.33333 0.98070 1.00000
  Ca4 Ca 0.33333 0.66667 0.01930 1.00000
  Sm1 Sm 0.33333 0.66667 0.86640 1.00000
  Sm2 Sm 0.66667 0.33333 0.13360 1.00000
  Sm3 Sm 0.66667 0.33333 0.63360 1.00000
  Sm4 Sm 0.33333 0.66667 0.36640 1.00000
  Sm5 Sm 0.00000 0.00000 0.75000 1.00000
  Sm6 Sm 0.00000 0.00000 0.25000 1.00000
  Zr1 Zr 0.33333 0.66667 0.69711 1.00000
  Zr2 Zr 0.66667 0.33333 0.30289 1.00000
  Zr3 Zr 0.66667 0.33333 0.80289 1.00000
  Zr4 Zr 0.33333 0.66667 0.19711 1.00000
  Ta1 Ta 0.00000 0.00000 0.59259 1.00000
  Ta2 Ta 0.00000 0.00000 0.40741 1.00000
  Ta3 Ta 0.00000 0.00000 0.90741 1.00000
  Ta4 Ta 0.00000 0.00000 0.09259 1.00000
  O1 O 0.40432 0.00000 0.75000 1.00000
  O2 O 0.59568 0.00000 0.25000 1.00000
  O3 O 0.00000 0.40432 0.75000 1.00000
  O4 O 0.00000 0.59568 0.25000 1.00000
  O5 O 0.59568 0.59568 0.75000 1.00000
  O6 O 0.40432 0.40432 0.25000 1.00000
  O7 O 0.33745 0.06234 0.55664 1.00000
  O8 O 0.66255 0.93766 0.44336 1.00000
  O9 O 0.93766 0.27511 0.55664 1.00000
  O10 O 0.06234 0.33745 0.94336 1.00000
  O11 O 0.06234 0.72489 0.44336 1.00000
  O12 O 0.93766 0.66255 0.05664 1.00000
  O13 O 0.72489 0.66255 0.55664 1.00000
  O14 O 0.27511 0.93766 0.94336 1.00000
  O15 O 0.27511 0.33745 0.44336 1.00000
  O16 O 0.72489 0.06234 0.05664 1.00000
  O17 O 0.66255 0.72489 0.94336 1.00000
  O18 O 0.33745 0.27511 0.05664 1.00000
  O19 O 0.25133 0.30067 0.65389 1.00000
  O20 O 0.74867 0.69933 0.34611 1.00000
  O21 O 0.69933 0.95066 0.65389 1.00000
  O22 O 0.30067 0.25133 0.84611 1.00000
  O23 O 0.30067 0.04934 0.34611 1.00000
  O24 O 0.69933 0.74867 0.15389 1.00000
  O25 O 0.04934 0.74867 0.65389 1.00000
  O26 O 0.95066 0.69933 0.84611 1.00000
  O27 O 0.95066 0.25133 0.34611 1.00000
  O28 O 0.04934 0.30067 0.15389 1.00000
  O29 O 0.74867 0.04934 0.84611 1.00000
  O30 O 0.25133 0.95066 0.15389 1.00000
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