Al

Alexandria ALEX

Alex-ID: agm005227960 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Alex-ID

agm005227960

Elements

Sites

100

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,730.91

Å³

Cell a

12.0065

Cell b

12.1137

Cell c

12.1072

α angle

95.47

β angle

83.52

γ angle

84.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

100.00 · 100.0%

Energy & Stability

Energy above hull

0.0713

eV/atom

Formation energy

0.0713

eV/atom

Corrected total energy

-367.4287

Raw total energy

-367.4288

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0210

DOS at Fermi level

28.3276

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A_1039_spg1

Decomposition

Computed at

2024-10-20 15:02:33

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: agm005227960).

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 agm005227960
data_agm005227960
_cell_length_a     12.00651
_cell_length_b     12.11375
_cell_length_c     12.10722
_cell_angle_alpha  95.47299
_cell_angle_beta   83.51913
_cell_angle_gamma  84.31143
_cell_volume       1730.90841
_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
  Al1 Al 0.19578 0.90450 0.21865 1.00000
  Al2 Al 0.22972 0.09617 0.08801 1.00000
  Al3 Al 0.86445 0.43961 0.47553 1.00000
  Al4 Al 0.74566 0.79462 0.80892 1.00000
  Al5 Al 0.06621 0.29190 0.71688 1.00000
  Al6 Al 0.75480 0.34863 0.92096 1.00000
  Al7 Al 0.85628 0.47347 0.09490 1.00000
  Al8 Al 0.48135 0.31168 0.58686 1.00000
  Al9 Al 0.96484 0.69682 0.15384 1.00000
  Al10 Al 0.19679 0.19121 0.88842 1.00000
  Al11 Al 0.39922 0.30000 0.82155 1.00000
  Al12 Al 0.45939 0.61256 0.26665 1.00000
  Al13 Al 0.72446 0.97622 0.67393 1.00000
  Al14 Al 0.10543 0.44176 0.43096 1.00000
  Al15 Al 0.07760 0.01051 0.96292 1.00000
  Al16 Al 0.68002 0.10835 0.87914 1.00000
  Al17 Al 0.19788 0.68084 0.29305 1.00000
  Al18 Al 0.29157 0.32229 0.04124 1.00000
  Al19 Al 0.77160 0.06001 0.26892 1.00000
  Al20 Al 0.16910 0.26845 0.25626 1.00000
  Al21 Al 0.73982 0.65608 0.22812 1.00000
  Al22 Al 0.61599 0.91917 0.98493 1.00000
  Al23 Al 0.14514 0.84690 0.79490 1.00000
  Al24 Al 0.36313 0.32190 0.39568 1.00000
  Al25 Al 0.97905 0.41357 0.25686 1.00000
  Al26 Al 0.02434 0.50474 0.65715 1.00000
  Al27 Al 0.82153 0.84640 0.33496 1.00000
  Al28 Al 0.05736 0.08584 0.34530 1.00000
  Al29 Al 0.84867 0.24996 0.33961 1.00000
  Al30 Al 0.19460 0.43225 0.85285 1.00000
  Al31 Al 0.19868 0.63092 0.69355 1.00000
  Al32 Al 0.41368 0.95601 0.11884 1.00000
  Al33 Al 0.60071 0.23066 0.35213 1.00000
  Al34 Al 0.96846 0.73769 0.72910 1.00000
  Al35 Al 0.34507 0.73412 0.10955 1.00000
  Al36 Al 0.62739 0.53229 0.06270 1.00000
  Al37 Al 0.43413 0.10039 0.94081 1.00000
  Al38 Al 0.63272 0.28504 0.75516 1.00000
  Al39 Al 0.94895 0.45327 0.87819 1.00000
  Al40 Al 0.99291 0.17325 0.14855 1.00000
  Al41 Al 0.23233 0.00738 0.52717 1.00000
  Al42 Al 0.40493 0.20531 0.18192 1.00000
  Al43 Al 0.31957 0.88303 0.93766 1.00000
  Al44 Al 0.93310 0.83302 0.96086 1.00000
  Al45 Al 0.37048 0.76693 0.72158 1.00000
  Al46 Al 0.83614 0.04777 0.03201 1.00000
  Al47 Al 0.29580 0.55849 0.45808 1.00000
  Al48 Al 0.52933 0.46643 0.43245 1.00000
  Al49 Al 0.84484 0.79984 0.54522 1.00000
  Al50 Al 0.06029 0.63363 0.89918 1.00000
  Al51 Al 0.87769 0.02913 0.48773 1.00000
  Al52 Al 0.29534 0.07257 0.31432 1.00000
  Al53 Al 0.07011 0.66946 0.51088 1.00000
  Al54 Al 0.28198 0.45847 0.24674 1.00000
  Al55 Al 0.53031 0.91092 0.78713 1.00000
  Al56 Al 0.59601 0.69880 0.67567 1.00000
  Al57 Al 0.53863 0.30045 0.99120 1.00000
  Al58 Al 0.51207 0.48823 0.84724 1.00000
  Al59 Al 0.24918 0.78559 0.53339 1.00000
  Al60 Al 0.45697 0.91105 0.56446 1.00000
  Al61 Al 0.97527 0.93680 0.17477 1.00000
  Al62 Al 0.76875 0.26943 0.12774 1.00000
  Al63 Al 0.40257 0.50956 0.05669 1.00000
  Al64 Al 0.83776 0.38524 0.69975 1.00000
  Al65 Al 0.51741 0.72088 0.91624 1.00000
  Al66 Al 0.51879 0.10792 0.68618 1.00000
  Al67 Al 0.46689 0.68731 0.49649 1.00000
  Al68 Al 0.56354 0.76561 0.13871 1.00000
  Al69 Al 0.03497 0.90404 0.59936 1.00000
  Al70 Al 0.08822 0.07206 0.73512 1.00000
  Al71 Al 0.28791 0.19246 0.66746 1.00000
  Al72 Al 0.06551 0.35582 0.04002 1.00000
  Al73 Al 0.64601 0.46453 0.61933 1.00000
  Al74 Al 0.89701 0.97100 0.80754 1.00000
  Al75 Al 0.75702 0.86513 0.13471 1.00000
  Al76 Al 0.54305 0.00315 0.28085 1.00000
  Al77 Al 0.65043 0.00897 0.47310 1.00000
  Al78 Al 0.81145 0.66187 0.99484 1.00000
  Al79 Al 0.41778 0.53840 0.66108 1.00000
  Al80 Al 0.16521 0.55711 0.08682 1.00000
  Al81 Al 0.17821 0.22484 0.48476 1.00000
  Al82 Al 0.13888 0.79038 0.03401 1.00000
  Al83 Al 0.43234 0.11724 0.47530 1.00000
  Al84 Al 0.30391 0.63077 0.89464 1.00000
  Al85 Al 0.81922 0.61066 0.64007 1.00000
  Al86 Al 0.71572 0.22502 0.53909 1.00000
  Al87 Al 0.85358 0.15925 0.71032 1.00000
  Al88 Al 0.31330 0.99909 0.75694 1.00000
  Al89 Al 0.72981 0.44540 0.29352 1.00000
  Al90 Al 0.70104 0.62596 0.45730 1.00000
  Al91 Al 0.92996 0.62696 0.36141 1.00000
  Al92 Al 0.94814 0.20785 0.91861 1.00000
  Al93 Al 0.95754 0.23786 0.52673 1.00000
  Al94 Al 0.59725 0.80944 0.37084 1.00000
  Al95 Al 0.61603 0.12104 0.11164 1.00000
  Al96 Al 0.53084 0.38474 0.20986 1.00000
  Al97 Al 0.71176 0.56428 0.83453 1.00000
  Al98 Al 0.03654 0.85030 0.37748 1.00000
  Al99 Al 0.24793 0.40597 0.61562 1.00000
  Al100 Al 0.37357 0.84340 0.33654 1.00000

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