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Ba17Pr16Co4Ni8O57

Alexandria ALEX

Alex-ID: agm010704792 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba17Pr16Co4Ni8O57
Alex-ID
agm010704792
Elements
5
Sites
102
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,621.92
ų
Cell a
16.9122
Å
Cell b
16.9122
Å
Cell c
16.9122
Å
α angle
91.71
°
β angle
91.71
°
γ angle
160.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba17Pr16Co4Ni8O57
Ba
17.00 · 16.7%
Pr
16.00 · 15.7%
Co
4.00 · 3.9%
Ni
8.00 · 7.8%
O
57.00 · 55.9%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-2.7194
eV/atom
Corrected total energy
-743.9948
eV
Raw total energy
-679.1562
eV

Electronic Structure

Indirect band gap
0.4611
eV
Direct band gap
0.5231
eV
DOS at Fermi level
-1.3697
Total magnetisation
27.6830
μB

Additional Information

Prototype ID

A4B8C16D17E57_0_spg87

Decomposition

BaPr2NiO5 Ba5Pr8Ni4O21 Ba2CoO4

Computed at

2024-12-03 08:35:41.271251

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: agm010704792).

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 agm010704792
data_agm010704792
_cell_length_a     16.91216
_cell_length_b     16.91216
_cell_length_c     16.91216
_cell_angle_alpha  91.71130
_cell_angle_beta   91.71130
_cell_angle_gamma  160.09751
_cell_volume       1621.91948
_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 0.72439 0.11688 0.84127 1.00000
  Ba2 Ba 0.55484 0.06625 0.62109 1.00000
  Ba3 Ba 0.65436 0.66099 0.31535 1.00000
  Ba4 Ba 0.18926 0.73027 0.91954 1.00000
  Ba5 Ba 0.26973 0.18926 0.45899 1.00000
  Ba6 Ba 0.06625 0.44516 0.51141 1.00000
  Ba7 Ba 0.11688 0.27561 0.39249 1.00000
  Ba8 Ba 0.66099 0.34564 0.00663 1.00000
  Ba9 Ba 0.88312 0.72439 0.60751 1.00000
  Ba10 Ba 0.33901 0.65436 0.99337 1.00000
  Ba11 Ba 0.73027 0.81074 0.54101 1.00000
  Ba12 Ba 0.44516 0.93375 0.37891 1.00000
  Ba13 Ba 0.81074 0.26973 0.08046 1.00000
  Ba14 Ba 0.34564 0.33901 0.68465 1.00000
  Ba15 Ba 0.93375 0.55484 0.48859 1.00000
  Ba16 Ba 0.00000 0.00000 0.00000 1.00000
  Ba17 Ba 0.27561 0.88312 0.15873 1.00000
  Pr1 Pr 0.51195 0.75164 0.26359 1.00000
  Pr2 Pr 0.05458 0.82506 0.87964 1.00000
  Pr3 Pr 0.95543 0.33184 0.28727 1.00000
  Pr4 Pr 0.94542 0.17494 0.12036 1.00000
  Pr5 Pr 0.48627 0.39808 0.88434 1.00000
  Pr6 Pr 0.66816 0.95543 0.62359 1.00000
  Pr7 Pr 0.39808 0.51373 0.91181 1.00000
  Pr8 Pr 0.24836 0.51195 0.76032 1.00000
  Pr9 Pr 0.04457 0.66816 0.71273 1.00000
  Pr10 Pr 0.17494 0.05458 0.22952 1.00000
  Pr11 Pr 0.60192 0.48627 0.08819 1.00000
  Pr12 Pr 0.51373 0.60192 0.11566 1.00000
  Pr13 Pr 0.48805 0.24836 0.73641 1.00000
  Pr14 Pr 0.75164 0.48805 0.23968 1.00000
  Pr15 Pr 0.33184 0.04457 0.37641 1.00000
  Pr16 Pr 0.82506 0.94542 0.77048 1.00000
  Co1 Co 0.41285 0.14476 0.55761 1.00000
  Co2 Co 0.58715 0.85524 0.44239 1.00000
  Co3 Co 0.14476 0.58715 0.73191 1.00000
  Co4 Co 0.85524 0.41285 0.26809 1.00000
  Ni1 Ni 0.38166 0.79401 0.17566 1.00000
  Ni2 Ni 0.79401 0.61834 0.41235 1.00000
  Ni3 Ni 0.07664 0.13286 0.20950 1.00000
  Ni4 Ni 0.86714 0.07664 0.94379 1.00000
  Ni5 Ni 0.61834 0.20599 0.82434 1.00000
  Ni6 Ni 0.13286 0.92336 0.05621 1.00000
  Ni7 Ni 0.92336 0.86714 0.79050 1.00000
  Ni8 Ni 0.20599 0.38166 0.58765 1.00000
  O1 O 0.76473 0.69808 0.46281 1.00000
  O2 O 0.61668 0.76718 0.38386 1.00000
  O3 O 0.30509 0.61117 0.36957 1.00000
  O4 O 0.75840 0.06448 0.36957 1.00000
  O5 O 0.58415 0.79386 0.85378 1.00000
  O6 O 0.04711 0.56563 0.61274 1.00000
  O7 O 0.23282 0.61668 0.84951 1.00000
  O8 O 0.40690 0.63962 0.51545 1.00000
  O9 O 0.38332 0.23282 0.61614 1.00000
  O10 O 0.48948 0.66982 0.67383 1.00000
  O11 O 0.16115 0.84184 0.00300 1.00000
  O12 O 0.76718 0.38332 0.15049 1.00000
  O13 O 0.24160 0.93552 0.63043 1.00000
  O14 O 0.66501 0.68767 0.84162 1.00000
  O15 O 0.41585 0.20614 0.14622 1.00000
  O16 O 0.31233 0.15395 0.97734 1.00000
  O17 O 0.30192 0.76473 0.06665 1.00000
  O18 O 0.73037 0.58415 0.79029 1.00000
  O19 O 0.17661 0.33499 0.02266 1.00000
  O20 O 0.69808 0.23527 0.93335 1.00000
  O21 O 0.83885 0.15816 0.99700 1.00000
  O22 O 0.33499 0.31233 0.15838 1.00000
  O23 O 0.56563 0.95289 0.51852 1.00000
  O24 O 0.15816 0.16115 0.31931 1.00000
  O25 O 0.06448 0.69491 0.30608 1.00000
  O26 O 0.69491 0.38883 0.63043 1.00000
  O27 O 0.99599 0.81564 0.32617 1.00000
  O28 O 0.61117 0.24160 0.30608 1.00000
  O29 O 0.15395 0.17661 0.84162 1.00000
  O30 O 0.81564 0.48948 0.81966 1.00000
  O31 O 0.12417 0.89145 0.48455 1.00000
  O32 O 0.51052 0.33018 0.32617 1.00000
  O33 O 0.82339 0.66501 0.97734 1.00000
  O34 O 0.05992 0.26963 0.85378 1.00000
  O35 O 0.18436 0.51052 0.18034 1.00000
  O36 O 0.43437 0.04711 0.48148 1.00000
  O37 O 0.00401 0.18436 0.67383 1.00000
  O38 O 0.33018 0.00401 0.81966 1.00000
  O39 O 0.26963 0.41585 0.20971 1.00000
  O40 O 0.36038 0.87583 0.76728 1.00000
  O41 O 0.50000 0.50000 0.00000 1.00000
  O42 O 0.87583 0.10855 0.51545 1.00000
  O43 O 0.63962 0.12417 0.23272 1.00000
  O44 O 0.84605 0.82339 0.15838 1.00000
  O45 O 0.59310 0.36038 0.48455 1.00000
  O46 O 0.23527 0.30192 0.53719 1.00000
  O47 O 0.94008 0.73037 0.14622 1.00000
  O48 O 0.10855 0.59310 0.23272 1.00000
  O49 O 0.68767 0.84605 0.02266 1.00000
  O50 O 0.89145 0.40690 0.76728 1.00000
  O51 O 0.66982 0.99599 0.18034 1.00000
  O52 O 0.84184 0.83885 0.68069 1.00000
  O53 O 0.93552 0.30509 0.69392 1.00000
  O54 O 0.20614 0.05992 0.79029 1.00000
  O55 O 0.95289 0.43437 0.38726 1.00000
  O56 O 0.38883 0.75840 0.69392 1.00000
  O57 O 0.79386 0.94008 0.20971 1.00000
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