Y21B7(C7I9)2

Alexandria ALEX

Alex-ID: agm005227064 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y21B7(C7I9)2

Alex-ID

agm005227064

Elements

Sites

120

Space group

P-1 (#2)

Crystal system

triclinic

Volume

3,279.65

Å³

Cell a

11.4912

Cell b

15.6484

Cell c

18.5387

α angle

82.42

β angle

85.95

γ angle

83.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y21B7(C7I9)2

42.00 · 35.0%

14.00 · 11.7%

28.00 · 23.3%

36.00 · 30.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.9052

eV/atom

Corrected total energy

-787.6334

Raw total energy

-787.6334

Electronic Structure

Indirect band gap

0.1064

Direct band gap

0.1547

DOS at Fermi level

22.7324

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A7B14C18D21_0_spg2

Decomposition

Y21B7(C7I9)2

Computed at

2023-04-29 09:06:13.223205

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: agm005227064).

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 agm005227064
data_agm005227064
_cell_length_a     11.49122
_cell_length_b     15.64842
_cell_length_c     18.53874
_cell_angle_alpha  82.42215
_cell_angle_beta   85.94678
_cell_angle_gamma  83.77557
_cell_volume       3279.64787
_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
  Y1 Y 0.07643 0.63118 0.20756 1.00000
  Y2 Y 0.15584 0.31641 0.55706 1.00000
  Y3 Y 0.91014 0.23054 0.65029 1.00000
  Y4 Y 0.10224 0.42592 0.35548 1.00000
  Y5 Y 0.14840 0.20633 0.76434 1.00000
  Y6 Y 0.87744 0.94078 0.37019 1.00000
  Y7 Y 0.11124 0.98388 0.93643 1.00000
  Y8 Y 0.88876 0.01612 0.06357 1.00000
  Y9 Y 0.86301 0.82896 0.57544 1.00000
  Y10 Y 0.11342 0.87405 0.14895 1.00000
  Y11 Y 0.13717 0.60464 0.84719 1.00000
  Y12 Y 0.88658 0.12595 0.85105 1.00000
  Y13 Y 0.84416 0.68359 0.44294 1.00000
  Y14 Y 0.88640 0.28366 0.35599 1.00000
  Y15 Y 0.11360 0.71634 0.64401 1.00000
  Y16 Y 0.85386 0.64432 0.08781 1.00000
  Y17 Y 0.89776 0.57408 0.64452 1.00000
  Y18 Y 0.10704 0.91431 0.49037 1.00000
  Y19 Y 0.12256 0.05922 0.62981 1.00000
  Y20 Y 0.14614 0.35568 0.91219 1.00000
  Y21 Y 0.89715 0.14429 0.20947 1.00000
  Y22 Y 0.10166 0.49584 0.06351 1.00000
  Y23 Y 0.83822 0.53947 0.30033 1.00000
  Y24 Y 0.08986 0.76946 0.34971 1.00000
  Y25 Y 0.10939 0.57224 0.49738 1.00000
  Y26 Y 0.89834 0.50416 0.93649 1.00000
  Y27 Y 0.11471 0.27617 0.22022 1.00000
  Y28 Y 0.13451 0.12118 0.08384 1.00000
  Y29 Y 0.86597 0.97820 0.70915 1.00000
  Y30 Y 0.13403 0.02180 0.29085 1.00000
  Y31 Y 0.90228 0.25876 0.00262 1.00000
  Y32 Y 0.10285 0.85571 0.79053 1.00000
  Y33 Y 0.85160 0.79367 0.23566 1.00000
  Y34 Y 0.88529 0.72383 0.77978 1.00000
  Y35 Y 0.89296 0.08569 0.50963 1.00000
  Y36 Y 0.16178 0.46053 0.69967 1.00000
  Y37 Y 0.86549 0.87882 0.91616 1.00000
  Y38 Y 0.89061 0.42776 0.50262 1.00000
  Y39 Y 0.09772 0.74124 0.99738 1.00000
  Y40 Y 0.13699 0.17104 0.42456 1.00000
  Y41 Y 0.92357 0.36882 0.79244 1.00000
  Y42 Y 0.86283 0.39536 0.15281 1.00000
  B1 B 0.99089 0.60477 0.36115 1.00000
  B2 B 0.01564 0.89068 0.63620 1.00000
  B3 B 0.00153 0.53417 0.77736 1.00000
  B4 B 0.00911 0.39523 0.63885 1.00000
  B5 B 0.02533 0.03326 0.77505 1.00000
  B6 B 0.04705 0.17450 0.92286 1.00000
  B7 B 0.99426 0.25484 0.50305 1.00000
  B8 B 0.95295 0.82550 0.07714 1.00000
  B9 B 0.97467 0.96674 0.22495 1.00000
  B10 B 0.98436 0.10932 0.36380 1.00000
  B11 B 0.96559 0.67579 0.92268 1.00000
  B12 B 0.00574 0.74516 0.49695 1.00000
  B13 B 0.99847 0.46583 0.22264 1.00000
  B14 B 0.03441 0.32421 0.07732 1.00000
  C1 C 0.99912 0.61052 0.98523 1.00000
  C2 C 0.04393 0.46810 0.83707 1.00000
  C3 C 0.96879 0.53193 0.41598 1.00000
  C4 C 0.02606 0.25099 0.87038 1.00000
  C5 C 0.98357 0.97138 0.58857 1.00000
  C6 C 0.00418 0.11671 0.72925 1.00000
  C7 C 0.00088 0.38948 0.01477 1.00000
  C8 C 0.02667 0.17225 0.30345 1.00000
  C9 C 0.97823 0.97498 0.83765 1.00000
  C10 C 0.02177 0.02502 0.16235 1.00000
  C11 C 0.02231 0.32126 0.44247 1.00000
  C12 C 0.01643 0.02862 0.41143 1.00000
  C13 C 0.03121 0.46807 0.58402 1.00000
  C14 C 0.96272 0.82494 0.45068 1.00000
  C15 C 0.94565 0.67847 0.31002 1.00000
  C16 C 0.02775 0.61351 0.73000 1.00000
  C17 C 0.99582 0.88329 0.27075 1.00000
  C18 C 0.00373 0.24474 0.12379 1.00000
  C19 C 0.99627 0.75526 0.87621 1.00000
  C20 C 0.03728 0.17506 0.54932 1.00000
  C21 C 0.97333 0.82775 0.69655 1.00000
  C22 C 0.97394 0.74901 0.12962 1.00000
  C23 C 0.95607 0.53190 0.16293 1.00000
  C24 C 0.00669 0.10997 0.98133 1.00000
  C25 C 0.05435 0.32153 0.68998 1.00000
  C26 C 0.97225 0.38649 0.27000 1.00000
  C27 C 0.99331 0.89003 0.01867 1.00000
  C28 C 0.97769 0.67874 0.55753 1.00000
  I1 I 0.30528 0.02313 0.81767 1.00000
  I2 I 0.71963 0.26545 0.51098 1.00000
  I3 I 0.33693 0.16927 0.62525 1.00000
  I4 I 0.65606 0.67207 0.21545 1.00000
  I5 I 0.66307 0.83073 0.37475 1.00000
  I6 I 0.26664 0.58863 0.33586 1.00000
  I7 I 0.31831 0.49046 0.95135 1.00000
  I8 I 0.32383 0.13165 0.20490 1.00000
  I9 I 0.33315 0.60102 0.71972 1.00000
  I10 I 0.33644 0.45248 0.55910 1.00000
  I11 I 0.66356 0.54752 0.44090 1.00000
  I12 I 0.69333 0.24405 0.11740 1.00000
  I13 I 0.71823 0.57231 0.81220 1.00000
  I14 I 0.69472 0.97687 0.18233 1.00000
  I15 I 0.66685 0.39898 0.28028 1.00000
  I16 I 0.28177 0.42769 0.18780 1.00000
  I17 I 0.70969 0.30699 0.89102 1.00000
  I18 I 0.73336 0.41137 0.66414 1.00000
  I19 I 0.30740 0.85550 0.26529 1.00000
  I20 I 0.67617 0.86835 0.79510 1.00000
  I21 I 0.68169 0.50954 0.04865 1.00000
  I22 I 0.67184 0.70282 0.59693 1.00000
  I23 I 0.68825 0.04217 0.95514 1.00000
  I24 I 0.71112 0.12455 0.34924 1.00000
  I25 I 0.28037 0.73455 0.48902 1.00000
  I26 I 0.31175 0.95783 0.04486 1.00000
  I27 I 0.32528 0.01392 0.42652 1.00000
  I28 I 0.30667 0.75595 0.88260 1.00000
  I29 I 0.67472 0.98608 0.57348 1.00000
  I30 I 0.28888 0.87545 0.65076 1.00000
  I31 I 0.69260 0.14450 0.73471 1.00000
  I32 I 0.67165 0.77744 0.00543 1.00000
  I33 I 0.34394 0.32793 0.78455 1.00000
  I34 I 0.32835 0.22256 0.99457 1.00000
  I35 I 0.29031 0.69301 0.10898 1.00000
  I36 I 0.32816 0.29718 0.40307 1.00000

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