Se
Alexandria ALEXAlex-ID: agm005222103 · Space group: P2_1/c (#14)
Basic Information
Formula
Se
Alex-ID
agm005222103
Elements
1
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,383.15
ų
Cell a
14.8896
Å
Cell b
10.1916
Å
Cell c
15.7097
Å
α angle
88.53
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Se
Se
64.00 · 100.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-223.3985
eV
Raw total energy
-223.3985
eV
Electronic Structure
Indirect band gap
1.5813
eV
Direct band gap
1.5813
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A_1016_spg14
Decomposition
Se
Computed at
2024-10-09 02:33:39
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: agm005222103).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005222103
data_agm005222103
_cell_length_a 14.88962
_cell_length_b 10.19162
_cell_length_c 15.70968
_cell_angle_alpha 88.52769
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2383.14799
_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
Se1 Se 0.83862 0.86327 0.09752 1.00000
Se2 Se 0.85736 0.05221 0.81744 1.00000
Se3 Se 0.23050 0.63752 0.68353 1.00000
Se4 Se 0.69746 0.13832 0.53243 1.00000
Se5 Se 0.99403 0.64472 0.91768 1.00000
Se6 Se 0.73029 0.91912 0.99249 1.00000
Se7 Se 0.33992 0.40664 0.52734 1.00000
Se8 Se 0.64264 0.55221 0.81744 1.00000
Se9 Se 0.76971 0.41912 0.99249 1.00000
Se10 Se 0.66138 0.36327 0.09752 1.00000
Se11 Se 0.83992 0.09336 0.47266 1.00000
Se12 Se 0.04537 0.77824 0.23148 1.00000
Se13 Se 0.73050 0.86248 0.31647 1.00000
Se14 Se 0.14264 0.94779 0.18256 1.00000
Se15 Se 0.35736 0.44779 0.18256 1.00000
Se16 Se 0.52226 0.35238 0.35806 1.00000
Se17 Se 0.61155 0.76456 0.00142 1.00000
Se18 Se 0.11155 0.73544 0.99858 1.00000
Se19 Se 0.69118 0.49591 0.21521 1.00000
Se20 Se 0.42330 0.07987 0.69108 1.00000
Se21 Se 0.44561 0.25384 0.47576 1.00000
Se22 Se 0.92330 0.42013 0.30892 1.00000
Se23 Se 0.16008 0.90664 0.52734 1.00000
Se24 Se 0.50526 0.76456 0.22232 1.00000
Se25 Se 0.23029 0.58088 0.00751 1.00000
Se26 Se 0.57670 0.92013 0.30892 1.00000
Se27 Se 0.19118 0.00409 0.78479 1.00000
Se28 Se 0.50597 0.14472 0.91768 1.00000
Se29 Se 0.55439 0.74616 0.52424 1.00000
Se30 Se 0.49403 0.85528 0.08232 1.00000
Se31 Se 0.02226 0.14762 0.64194 1.00000
Se32 Se 0.29012 0.88842 0.22618 1.00000
Se33 Se 0.67513 0.99285 0.65002 1.00000
Se34 Se 0.47774 0.64762 0.64194 1.00000
Se35 Se 0.26971 0.08088 0.00751 1.00000
Se36 Se 0.00597 0.35528 0.08232 1.00000
Se37 Se 0.07670 0.57987 0.69108 1.00000
Se38 Se 0.80882 0.99591 0.21521 1.00000
Se39 Se 0.17513 0.50715 0.34998 1.00000
Se40 Se 0.79012 0.61158 0.77382 1.00000
Se41 Se 0.26950 0.13752 0.68353 1.00000
Se42 Se 0.30254 0.86168 0.46757 1.00000
Se43 Se 0.54537 0.72176 0.76852 1.00000
Se44 Se 0.05439 0.75384 0.47576 1.00000
Se45 Se 0.99474 0.26456 0.22232 1.00000
Se46 Se 0.80254 0.63832 0.53243 1.00000
Se47 Se 0.66008 0.59336 0.47266 1.00000
Se48 Se 0.38845 0.23544 0.99858 1.00000
Se49 Se 0.97774 0.85238 0.35806 1.00000
Se50 Se 0.33862 0.63673 0.90248 1.00000
Se51 Se 0.95463 0.22176 0.76852 1.00000
Se52 Se 0.49474 0.23544 0.77768 1.00000
Se53 Se 0.20988 0.38842 0.22618 1.00000
Se54 Se 0.30882 0.50409 0.78479 1.00000
Se55 Se 0.16138 0.13673 0.90248 1.00000
Se56 Se 0.19746 0.36168 0.46757 1.00000
Se57 Se 0.00526 0.73544 0.77768 1.00000
Se58 Se 0.45463 0.27824 0.23148 1.00000
Se59 Se 0.70988 0.11158 0.77382 1.00000
Se60 Se 0.88845 0.26456 0.00142 1.00000
Se61 Se 0.32487 0.00715 0.34998 1.00000
Se62 Se 0.94561 0.24616 0.52424 1.00000
Se63 Se 0.82487 0.49285 0.65002 1.00000
Se64 Se 0.76950 0.36248 0.31647 1.00000
