PrY4Cr15(BO3)20

Alexandria ALEX

Alex-ID: agm010969799 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

PrY4Cr15(BO3)20

Alex-ID

agm010969799

Elements

Sites

100

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,015.20

Å³

Cell a

7.5248

Cell b

7.5248

Cell c

18.2921

α angle

87.01

β angle

87.01

γ angle

79.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PrY4Cr15(BO3)20

1.00 · 1.0%

4.00 · 4.0%

15.00 · 15.0%

20.00 · 20.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0061

eV/atom

Formation energy

-2.8315

eV/atom

Corrected total energy

-889.1776

Raw total energy

-816.8452

Electronic Structure

Indirect band gap

2.8715

Direct band gap

2.8715

DOS at Fermi level

0.0000

Total magnetisation

44.9901

μB

Additional Information

Prototype ID

AB4C15D20E60_0_spg5

Decomposition

CrBO3 YBO3 PrCr3(BO3)4

Computed at

2024-11-03 11:18:54.714668

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: agm010969799).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010969799
data_agm010969799
_cell_length_a     7.52481
_cell_length_b     7.52481
_cell_length_c     18.29209
_cell_angle_alpha  87.01280
_cell_angle_beta   87.01280
_cell_angle_gamma  79.23893
_cell_volume       1015.20399
_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
  Pr1 Pr 0.00070 0.99930 0.00000 1.00000
  Y1 Y 0.59902 0.59890 0.79769 1.00000
  Y2 Y 0.19986 0.20040 0.59940 1.00000
  Y3 Y 0.79960 0.80014 0.40060 1.00000
  Y4 Y 0.40110 0.40098 0.20231 1.00000
  Cr1 Cr 0.84340 0.28900 0.42168 1.00000
  Cr2 Cr 0.44280 0.88902 0.22210 1.00000
  Cr3 Cr 0.04208 0.48919 0.02143 1.00000
  Cr4 Cr 0.64338 0.08950 0.82116 1.00000
  Cr5 Cr 0.24359 0.68944 0.62119 1.00000
  Cr6 Cr 0.31056 0.75641 0.37881 1.00000
  Cr7 Cr 0.91050 0.35662 0.17884 1.00000
  Cr8 Cr 0.51081 0.95792 0.97857 1.00000
  Cr9 Cr 0.11098 0.55720 0.77790 1.00000
  Cr10 Cr 0.71100 0.15660 0.57832 1.00000
  Cr11 Cr 0.64699 0.75328 0.59961 1.00000
  Cr12 Cr 0.24672 0.35301 0.40039 1.00000
  Cr13 Cr 0.84534 0.95291 0.20148 1.00000
  Cr14 Cr 0.44489 0.55511 0.00000 1.00000
  Cr15 Cr 0.04709 0.15466 0.79852 1.00000
  B1 B 0.50042 0.49958 0.50000 1.00000
  B2 B 0.09974 0.09953 0.30040 1.00000
  B3 B 0.69920 0.69978 0.10034 1.00000
  B4 B 0.30022 0.30080 0.89966 1.00000
  B5 B 0.90047 0.90026 0.69960 1.00000
  B6 B 0.25752 0.14710 0.10168 1.00000
  B7 B 0.85290 0.74248 0.89832 1.00000
  B8 B 0.45495 0.34444 0.69928 1.00000
  B9 B 0.05525 0.94475 0.50000 1.00000
  B10 B 0.65556 0.54505 0.30072 1.00000
  B11 B 0.05573 0.61026 0.27853 1.00000
  B12 B 0.65119 0.21390 0.07950 1.00000
  B13 B 0.25866 0.80990 0.87632 1.00000
  B14 B 0.85732 0.41068 0.67709 1.00000
  B15 B 0.45646 0.01044 0.47806 1.00000
  B16 B 0.78610 0.34881 0.92050 1.00000
  B17 B 0.38974 0.94427 0.72147 1.00000
  B18 B 0.98956 0.54354 0.52194 1.00000
  B19 B 0.58932 0.14268 0.32291 1.00000
  B20 B 0.19010 0.74134 0.12368 1.00000
  O1 O 0.64466 0.35534 0.50000 1.00000
  O2 O 0.24354 0.95469 0.30029 1.00000
  O3 O 0.84405 0.55596 0.10041 1.00000
  O4 O 0.44404 0.15595 0.89959 1.00000
  O5 O 0.04531 0.75646 0.69971 1.00000
  O6 O 0.38455 0.52831 0.44247 1.00000
  O7 O 0.98325 0.12884 0.24306 1.00000
  O8 O 0.58544 0.72913 0.04198 1.00000
  O9 O 0.18455 0.32967 0.84193 1.00000
  O10 O 0.78491 0.92831 0.64195 1.00000
  O11 O 0.47169 0.61545 0.55753 1.00000
  O12 O 0.07169 0.21509 0.35805 1.00000
  O13 O 0.67033 0.81545 0.15807 1.00000
  O14 O 0.27087 0.41456 0.95802 1.00000
  O15 O 0.87116 0.01675 0.75694 1.00000
  O16 O 0.91037 0.08963 0.50000 1.00000
  O17 O 0.50979 0.68916 0.30040 1.00000
  O18 O 0.10826 0.28787 0.09987 1.00000
  O19 O 0.71213 0.89174 0.90013 1.00000
  O20 O 0.31084 0.49021 0.69960 1.00000
  O21 O 0.17331 0.58070 0.33597 1.00000
  O22 O 0.77102 0.18159 0.13637 1.00000
  O23 O 0.36791 0.78423 0.93658 1.00000
  O24 O 0.97369 0.38249 0.73483 1.00000
  O25 O 0.57323 0.98126 0.53570 1.00000
  O26 O 0.41930 0.82669 0.66403 1.00000
  O27 O 0.01874 0.42677 0.46430 1.00000
  O28 O 0.61751 0.02631 0.26517 1.00000
  O29 O 0.21577 0.63209 0.06342 1.00000
  O30 O 0.81841 0.22898 0.86363 1.00000
  O31 O 0.15599 0.91668 0.56174 1.00000
  O32 O 0.75528 0.51696 0.36270 1.00000
  O33 O 0.35405 0.12018 0.16454 1.00000
  O34 O 0.95419 0.70787 0.95946 1.00000
  O35 O 0.55574 0.31535 0.76098 1.00000
  O36 O 0.88559 0.28168 0.62491 1.00000
  O37 O 0.48452 0.88216 0.42555 1.00000
  O38 O 0.08431 0.48270 0.22569 1.00000
  O39 O 0.67524 0.08741 0.02669 1.00000
  O40 O 0.28839 0.67818 0.82524 1.00000
  O41 O 0.43569 0.27484 0.32204 1.00000
  O42 O 0.03612 0.87172 0.12569 1.00000
  O43 O 0.62997 0.47799 0.91902 1.00000
  O44 O 0.23577 0.07631 0.71979 1.00000
  O45 O 0.83527 0.67505 0.52080 1.00000
  O46 O 0.72516 0.56431 0.67796 1.00000
  O47 O 0.32495 0.16473 0.47920 1.00000
  O48 O 0.92369 0.76423 0.28021 1.00000
  O49 O 0.52201 0.37003 0.08098 1.00000
  O50 O 0.12828 0.96388 0.87431 1.00000
  O51 O 0.08332 0.84401 0.43826 1.00000
  O52 O 0.68465 0.44426 0.23902 1.00000
  O53 O 0.29213 0.04581 0.04054 1.00000
  O54 O 0.87982 0.64595 0.83546 1.00000
  O55 O 0.48304 0.24472 0.63730 1.00000
  O56 O 0.71832 0.11441 0.37509 1.00000
  O57 O 0.32182 0.71161 0.17476 1.00000
  O58 O 0.91259 0.32476 0.97331 1.00000
  O59 O 0.51730 0.91569 0.77431 1.00000
  O60 O 0.11784 0.51548 0.57445 1.00000

Get direct link