Sm4MgCu(PtO6)2

Alexandria ALEX

Alex-ID: agm011359986 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sm4MgCu(PtO6)2

Alex-ID

agm011359986

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

246.07

Å³

Cell a

5.4462

Cell b

5.8394

Cell c

7.7379

α angle

90.54

β angle

89.71

γ angle

90.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm4MgCu(PtO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0326

eV/atom

Formation energy

-2.6428

eV/atom

Corrected total energy

-149.1799

Raw total energy

-140.7524

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0419

DOS at Fermi level

5.1973

Total magnetisation

1.0393

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

CuPt Sm2Pt2O7 Sm(CuO2)2 MgO Sm2O3

Computed at

2024-05-04 17:30:25.440017

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: agm011359986).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011359986
data_agm011359986
_cell_length_a     5.44618
_cell_length_b     5.83938
_cell_length_c     7.73789
_cell_angle_alpha  90.54309
_cell_angle_beta   89.70597
_cell_angle_gamma  90.15220
_cell_volume       246.06779
_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
  Sm1 Sm 0.02467 0.57409 0.75181 1.00000
  Sm2 Sm 0.48222 0.07435 0.75281 1.00000
  Sm3 Sm 0.97533 0.42591 0.24819 1.00000
  Sm4 Sm 0.51778 0.92565 0.24719 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.88933 0.96055 0.75006 1.00000
  O2 O 0.61390 0.46170 0.75087 1.00000
  O3 O 0.11067 0.03945 0.24994 1.00000
  O4 O 0.38610 0.53830 0.24913 1.00000
  O5 O 0.18315 0.30122 0.94498 1.00000
  O6 O 0.31294 0.79931 0.55591 1.00000
  O7 O 0.80518 0.69534 0.44408 1.00000
  O8 O 0.69025 0.19016 0.05395 1.00000
  O9 O 0.81685 0.69878 0.05502 1.00000
  O10 O 0.68706 0.20069 0.44409 1.00000
  O11 O 0.19482 0.30466 0.55592 1.00000
  O12 O 0.30975 0.80984 0.94605 1.00000

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