Ba4ThCr2(NiO5)3

Alexandria ALEX

Alex-ID: agm010869944 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ba4ThCr2(NiO5)3

Alex-ID

agm010869944

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

315.53

Å³

Cell a

5.6840

Cell b

6.9012

Cell c

8.7709

α angle

103.45

β angle

108.90

γ angle

89.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4ThCr2(NiO5)3

4.00 · 16.0%

1.00 · 4.0%

2.00 · 8.0%

3.00 · 12.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.1603

eV/atom

Formation energy

-2.2231

eV/atom

Corrected total energy

-181.6630

Raw total energy

-160.6106

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0232

DOS at Fermi level

8.4231

Total magnetisation

5.9603

μB

Additional Information

Prototype ID

AB2C3D4E15_4_spg2

Decomposition

Ba5Cr3O13 BaNiO3 ThO2 NiO

Computed at

2024-06-24 11:33:16.487132

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: agm010869944).

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 agm010869944
data_agm010869944
_cell_length_a     5.68401
_cell_length_b     6.90120
_cell_length_c     8.77093
_cell_angle_alpha  103.44563
_cell_angle_beta   108.89857
_cell_angle_gamma  89.97786
_cell_volume       315.53283
_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 0.70060 0.30205 0.90117 1.00000
  Ba2 Ba 0.09947 0.90516 0.69876 1.00000
  Ba3 Ba 0.90053 0.09484 0.30124 1.00000
  Ba4 Ba 0.29940 0.69795 0.09883 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.30223 0.20129 0.10473 1.00000
  Cr2 Cr 0.69777 0.79871 0.89527 1.00000
  Ni1 Ni 0.09958 0.40250 0.69910 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.90042 0.59750 0.30090 1.00000
  O1 O 0.68508 0.77059 0.41617 1.00000
  O2 O 0.31492 0.22941 0.58383 1.00000
  O3 O 0.87049 0.61004 0.78487 1.00000
  O4 O 0.12951 0.38996 0.21513 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.58522 0.39013 0.21541 1.00000
  O8 O 0.23127 0.77049 0.41600 1.00000
  O9 O 0.41478 0.60987 0.78459 1.00000
  O10 O 0.76873 0.22951 0.58400 1.00000
  O11 O 0.38980 0.08854 0.27970 1.00000
  O12 O 0.00000 0.50000 0.50000 1.00000
  O13 O 0.61020 0.91146 0.72030 1.00000
  O14 O 0.79176 0.70346 0.08364 1.00000
  O15 O 0.20824 0.29654 0.91636 1.00000

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