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C

Alexandria ALEX

Alex-ID: agm005223584 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
C
Alex-ID
agm005223584
Elements
1
Sites
100
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,112.97
ų
Cell a
10.1742
Å
Cell b
10.3881
Å
Cell c
10.5520
Å
α angle
91.67
°
β angle
93.20
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C
C
100.00 · 100.0%

Energy & Stability

Energy above hull
1.0104
eV/atom
Formation energy
1.0104
eV/atom
Corrected total energy
-821.3456
eV
Raw total energy
-821.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
9.2005
Total magnetisation
2.0122
μB

Additional Information

Prototype ID

A_1027_spg1

Decomposition

C

Computed at

2024-10-04 08:21:27

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: agm005223584).

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 agm005223584
data_agm005223584
_cell_length_a     10.17425
_cell_length_b     10.38809
_cell_length_c     10.55198
_cell_angle_alpha  91.67301
_cell_angle_beta   93.19727
_cell_angle_gamma  89.27249
_cell_volume       1112.97071
_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
  C1 C 0.02175 0.72717 0.74290 1.00000
  C2 C 0.95665 0.66511 0.64497 1.00000
  C3 C 0.38688 0.45402 0.72987 1.00000
  C4 C 0.75485 0.28022 0.87664 1.00000
  C5 C 0.89020 0.69774 0.95399 1.00000
  C6 C 0.26043 0.97862 0.62364 1.00000
  C7 C 0.79521 0.35510 0.43225 1.00000
  C8 C 0.18789 0.20463 0.87129 1.00000
  C9 C 0.20988 0.71686 0.10297 1.00000
  C10 C 0.21150 0.90536 0.25353 1.00000
  C11 C 0.92321 0.22321 0.59655 1.00000
  C12 C 0.87828 0.34489 0.55194 1.00000
  C13 C 0.42646 0.99498 0.44326 1.00000
  C14 C 0.50461 0.08692 0.38176 1.00000
  C15 C 0.43541 0.43484 0.86623 1.00000
  C16 C 0.12889 0.60327 0.90612 1.00000
  C17 C 0.83941 0.88130 0.27813 1.00000
  C18 C 0.01828 0.05531 0.20260 1.00000
  C19 C 0.39659 0.98872 0.57095 1.00000
  C20 C 0.90627 0.94942 0.77058 1.00000
  C21 C 0.09865 0.84203 0.71088 1.00000
  C22 C 0.46239 0.78360 0.77383 1.00000
  C23 C 0.56658 0.31839 0.65284 1.00000
  C24 C 0.44915 0.88543 0.00163 1.00000
  C25 C 0.26361 0.49983 0.72872 1.00000
  C26 C 0.86212 0.61975 0.19021 1.00000
  C27 C 0.22138 0.30270 0.34242 1.00000
  C28 C 0.89025 0.38743 0.31134 1.00000
  C29 C 0.09362 0.97513 0.30919 1.00000
  C30 C 0.14820 0.02781 0.53848 1.00000
  C31 C 0.07335 0.00170 0.08477 1.00000
  C32 C 0.82571 0.99107 0.34814 1.00000
  C33 C 0.66338 0.81560 0.92569 1.00000
  C34 C 0.51256 0.56050 0.17374 1.00000
  C35 C 0.08452 0.82892 0.94667 1.00000
  C36 C 0.02555 0.70790 0.88605 1.00000
  C37 C 0.02058 0.02059 0.57379 1.00000
  C38 C 0.66207 0.22192 0.81493 1.00000
  C39 C 0.52965 0.51723 0.91682 1.00000
  C40 C 0.33289 0.84826 0.94502 1.00000
  C41 C 0.23033 0.87192 0.71144 1.00000
  C42 C 0.86370 0.46983 0.99636 1.00000
  C43 C 0.85877 0.57305 0.42778 1.00000
  C44 C 0.57343 0.88110 0.99432 1.00000
  C45 C 0.18098 0.54271 0.80669 1.00000
  C46 C 0.58507 0.20535 0.39870 1.00000
  C47 C 0.17124 0.06332 0.40272 1.00000
  C48 C 0.13799 0.65749 0.29826 1.00000
  C49 C 0.96300 0.40269 0.64396 1.00000
  C50 C 0.25271 0.36106 0.00886 1.00000
  C51 C 0.37390 0.06917 0.67122 1.00000
  C52 C 0.82826 0.36520 0.94077 1.00000
  C53 C 0.73815 0.48916 0.42612 1.00000
  C54 C 0.24036 0.48196 0.08591 1.00000
  C55 C 0.81286 0.75565 0.23221 1.00000
  C56 C 0.42141 0.49094 0.25015 1.00000
  C57 C 0.91476 0.11055 0.52717 1.00000
  C58 C 0.19272 0.59554 0.03594 1.00000
  C59 C 0.99825 0.94652 0.68303 1.00000
  C60 C 0.02321 0.18754 0.25884 1.00000
  C61 C 0.32807 0.22655 0.84494 1.00000
  C62 C 0.61864 0.51876 0.36732 1.00000
  C63 C 0.57871 0.74285 0.82761 1.00000
  C64 C 0.30279 0.00505 0.34920 1.00000
  C65 C 0.34072 0.82469 0.80043 1.00000
  C66 C 0.87407 0.59140 0.04580 1.00000
  C67 C 0.29213 0.47471 0.21769 1.00000
  C68 C 0.35552 0.33936 0.92144 1.00000
  C69 C 0.94302 0.28834 0.25637 1.00000
  C70 C 0.95225 0.96435 0.28363 1.00000
  C71 C 0.21288 0.83245 0.02144 1.00000
  C72 C 0.48529 0.30853 0.37242 1.00000
  C73 C 0.15963 0.26270 0.99564 1.00000
  C74 C 0.80832 0.80368 0.93120 1.00000
  C75 C 0.90985 0.62976 0.53447 1.00000
  C76 C 0.20071 0.75054 0.23552 1.00000
  C77 C 0.54656 0.22251 0.73984 1.00000
  C78 C 0.80997 0.10400 0.43002 1.00000
  C79 C 0.61049 0.60577 0.25936 1.00000
  C80 C 0.50390 0.43809 0.35264 1.00000
  C81 C 0.08643 0.53813 0.30528 1.00000
  C82 C 0.50657 0.43975 0.65855 1.00000
  C83 C 0.38218 0.11998 0.31609 1.00000
  C84 C 0.59206 0.24722 0.10794 1.00000
  C85 C 0.93026 0.53067 0.30417 1.00000
  C86 C 0.09481 0.22478 0.78100 1.00000
  C87 C 0.54565 0.49197 0.05328 1.00000
  C88 C 0.41148 0.16759 0.75645 1.00000
  C89 C 0.01071 0.27506 0.69890 1.00000
  C90 C 0.72128 0.21809 0.41550 1.00000
  C91 C 0.58245 0.54241 0.70197 1.00000
  C92 C 0.18879 0.43081 0.29708 1.00000
  C93 C 0.13506 0.19803 0.35149 1.00000
  C94 C 0.58447 0.60103 0.81792 1.00000
  C95 C 0.35752 0.25135 0.33700 1.00000
  C96 C 0.19109 0.94013 0.11503 1.00000
  C97 C 0.00993 0.93513 0.97277 1.00000
  C98 C 0.88550 0.91858 0.88967 1.00000
  C99 C 0.56566 0.36389 0.07986 1.00000
  C100 C 0.72617 0.66391 0.22531 1.00000
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