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Ca2SmUNi3(SnO5)2

Alexandria ALEX

Alex-ID: agm010305352 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ca2SmUNi3(SnO5)2
Alex-ID
agm010305352
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
263.38
ų
Cell a
17.8751
Å
Cell b
17.8751
Å
Cell c
3.9550
Å
α angle
99.51
°
β angle
99.51
°
γ angle
12.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmUNi3(SnO5)2
Ca
2.00 · 10.5%
Sm
1.00 · 5.3%
U
1.00 · 5.3%
Ni
3.00 · 15.8%
Sn
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.4553
eV/atom
Formation energy
-2.2128
eV/atom
Corrected total energy
-136.9977
eV
Raw total energy
-123.4828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
7.6208
Total magnetisation
6.4598
μB

Additional Information

Prototype ID

ABC2D2E3F10_3_spg1

Decomposition

CaUO4 Ca2Sn3O8 Sm2Sn2O7 Ni3Sn Ca3UO6 Ni

Computed at

2024-06-24 11:32:44.230379

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: agm010305352).

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 agm010305352
data_agm010305352
_cell_length_a     17.87509
_cell_length_b     17.87509
_cell_length_c     3.95496
_cell_angle_alpha  99.50751
_cell_angle_beta   99.50751
_cell_angle_gamma  12.20182
_cell_volume       263.37637
_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 0.88550 0.88550 0.90968 1.00000
  Ca2 Ca 0.11484 0.11484 0.08923 1.00000
  Sm1 Sm 0.20965 0.20965 0.18870 1.00000
  U1 U 0.78557 0.78557 0.80427 1.00000
  Ni1 Ni 0.34163 0.34163 0.38710 1.00000
  Ni2 Ni 0.65615 0.65615 0.61228 1.00000
  Ni3 Ni 0.99963 0.99963 0.00512 1.00000
  Sn1 Sn 0.45558 0.45558 0.52042 1.00000
  Sn2 Sn 0.54346 0.54346 0.48344 1.00000
  O1 O 0.82933 0.82933 0.37204 1.00000
  O2 O 0.66668 0.66668 0.12132 1.00000
  O3 O 0.16892 0.16892 0.62679 1.00000
  O4 O 0.32929 0.32929 0.87485 1.00000
  O5 O 0.75283 0.75283 0.25347 1.00000
  O6 O 0.25185 0.25185 0.75146 1.00000
  O7 O 0.39753 0.39753 0.57814 1.00000
  O8 O 0.59983 0.59983 0.42024 1.00000
  O9 O 0.94820 0.94820 0.19670 1.00000
  O10 O 0.05004 0.05004 0.80475 1.00000
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