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Li2SmZr2O7

Alexandria ALEX

Alex-ID: agm002284566 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2SmZr2O7
Alex-ID
agm002284566
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.21
ų
Cell a
3.9882
Å
Cell b
3.9882
Å
Cell c
10.3988
Å
α angle
101.05
°
β angle
101.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmZr2O7
O
7.00 · 58.3%
Zr
2.00 · 16.7%
Sm
1.00 · 8.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-3.1745
eV/atom
Corrected total energy
-98.4492
eV
Raw total energy
-93.5332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3622
Total magnetisation
1.0445
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Sm4Zr3O12 Li2ZrO3 LiO8 ZrO2

Computed at

2019-01-04 17:53:45

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: agm002284566).

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 agm002284566
data_agm002284566
_cell_length_a     3.98823
_cell_length_b     3.98822
_cell_length_c     10.39878
_cell_angle_alpha  101.04838
_cell_angle_beta   101.04838
_cell_angle_gamma  90.00003
_cell_volume       159.21198
_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
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.58349 0.08351 0.16654 1.00000
  O3 O 0.08351 0.58348 0.16654 1.00000
  O4 O 0.41651 0.91649 0.83346 1.00000
  O5 O 0.91649 0.41652 0.83346 1.00000
  O6 O 0.28669 0.28669 0.57329 1.00000
  O7 O 0.71331 0.71331 0.42671 1.00000
  Zr1 Zr 0.61364 0.61364 0.22684 1.00000
  Zr2 Zr 0.38636 0.38636 0.77316 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25053 0.74947 0.50000 1.00000
  Li2 Li 0.74947 0.25053 0.50000 1.00000
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