Ba6SmEr2(CuO2)12

Alexandria ALEX

Alex-ID: agm010945337 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba6SmEr2(CuO2)12

Alex-ID

agm010945337

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

625.25

Å³

Cell a

5.5044

Cell b

8.7025

Cell c

13.8861

α angle

93.59

β angle

95.72

γ angle

108.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6SmEr2(CuO2)12

6.00 · 13.3%

1.00 · 2.2%

2.00 · 4.4%

12.00 · 26.7%

24.00 · 53.3%

Energy & Stability

Energy above hull

0.0113

eV/atom

Formation energy

-2.0228

eV/atom

Corrected total energy

-285.3275

Raw total energy

-268.4725

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.7423

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D12E24_4_spg2

Decomposition

Ba2Er(CuO2)4 Ba2Sm(CuO2)4

Computed at

2025-01-03 01:42:02

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: agm010945337).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010945337
data_agm010945337
_cell_length_a     5.50439
_cell_length_b     8.70245
_cell_length_c     13.88610
_cell_angle_alpha  93.59202
_cell_angle_beta   95.71726
_cell_angle_gamma  108.30620
_cell_volume       625.24893
_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
  Ba1 Ba 0.59125 0.54545 0.27311 1.00000
  Ba2 Ba 0.25717 0.87834 0.27118 1.00000
  Ba3 Ba 0.92368 0.21192 0.27112 1.00000
  Ba4 Ba 0.07632 0.78808 0.72888 1.00000
  Ba5 Ba 0.74283 0.12166 0.72882 1.00000
  Ba6 Ba 0.40875 0.45455 0.72689 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83277 0.16579 0.00000 1.00000
  Er2 Er 0.16723 0.83421 1.00000 1.00000
  Cu1 Cu 0.85759 0.42944 0.57425 1.00000
  Cu2 Cu 0.52531 0.76278 0.57449 1.00000
  Cu3 Cu 0.19128 0.09558 0.57453 1.00000
  Cu4 Cu 0.14241 0.57056 0.42575 1.00000
  Cu5 Cu 0.80872 0.90442 0.42547 1.00000
  Cu6 Cu 0.47469 0.23722 0.42551 1.00000
  Cu7 Cu 0.95834 0.47910 0.87574 1.00000
  Cu8 Cu 0.62615 0.81378 0.87687 1.00000
  Cu9 Cu 0.29144 0.14493 0.87685 1.00000
  Cu10 Cu 0.04166 0.52090 0.12426 1.00000
  Cu11 Cu 0.70856 0.85507 0.12315 1.00000
  Cu12 Cu 0.37385 0.18622 0.12313 1.00000
  O1 O 0.81141 0.40646 0.43647 1.00000
  O2 O 0.47958 0.73911 0.43665 1.00000
  O3 O 0.14555 0.07264 0.43678 1.00000
  O4 O 0.18859 0.59354 0.56353 1.00000
  O5 O 0.85445 0.92736 0.56322 1.00000
  O6 O 0.52042 0.26089 0.56335 1.00000
  O7 O 0.90272 0.45160 0.70889 1.00000
  O8 O 0.56995 0.78521 0.70913 1.00000
  O9 O 0.23618 0.11813 0.70918 1.00000
  O10 O 0.09728 0.54840 0.29111 1.00000
  O11 O 0.76382 0.88187 0.29082 1.00000
  O12 O 0.43005 0.21479 0.29086 1.00000
  O13 O 0.70441 0.34737 0.10497 1.00000
  O14 O 0.36590 0.68783 0.10493 1.00000
  O15 O 0.03407 0.01706 0.10178 1.00000
  O16 O 0.29559 0.65263 0.89503 1.00000
  O17 O 0.96593 0.98294 0.89822 1.00000
  O18 O 0.63410 0.31217 0.89507 1.00000
  O19 O 0.80408 0.65242 0.89453 1.00000
  O20 O 0.46581 0.98285 0.89778 1.00000
  O21 O 0.12542 0.31224 0.89453 1.00000
  O22 O 0.87458 0.68776 0.10547 1.00000
  O23 O 0.53419 0.01715 0.10222 1.00000
  O24 O 0.19592 0.34758 0.10547 1.00000

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