H5(C2N3)6

Alexandria ALEX

Alex-ID: agm005234778 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

H5(C2N3)6

Alex-ID

agm005234778

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

787.29

Å³

晶胞参数 a

5.1401

晶胞参数 b

9.1307

晶胞参数 c

17.1338

α 角

84.06

β 角

95.82

γ 角

98.86

组成

元素组成（原子分数）

组成信息

化学式

H5(C2N3)6

10.00 · 14.3%

24.00 · 34.3%

36.00 · 51.4%

能量与稳定性

凸包上方能量

0.0482

eV/atom

形成能

-0.1446

eV/atom

校正后总能量

-550.1805

原始总能量

-550.1805

电子结构

间接带隙

0.0538

直接带隙

0.0579

费米能级态密度

17.6046

总磁矩

2.3062

μB

其他信息

原型 ID

A5B12C18_3_spg2

分解产物

HC2N3 N2 C

计算时间

2024-10-19 07:48:28

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234778).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005234778
data_agm005234778
_cell_length_a     5.14014
_cell_length_b     9.13070
_cell_length_c     17.13384
_cell_angle_alpha  84.06201
_cell_angle_beta   95.81559
_cell_angle_gamma  98.86452
_cell_volume       787.28811
_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
  H1 H 0.08883 0.04729 0.57333 1.00000
  H2 H 0.34328 0.17380 0.62115 1.00000
  H3 H 0.89527 0.94458 0.42720 1.00000
  H4 H 0.64080 0.81808 0.37939 1.00000
  H5 H 0.76770 0.37582 0.61126 1.00000
  H6 H 0.21622 0.61618 0.38926 1.00000
  H7 H 0.08930 0.55642 0.92704 1.00000
  H8 H 0.35868 0.67769 0.88570 1.00000
  H9 H 0.89453 0.43558 0.07348 1.00000
  H10 H 0.62517 0.31429 0.11482 1.00000
  C1 C 0.02872 0.03582 0.83413 1.00000
  C2 C 0.32389 0.18207 0.91802 1.00000
  C3 C 0.37348 0.19768 0.77790 1.00000
  C4 C 0.69308 0.34422 0.86321 1.00000
  C5 C 0.72406 0.35656 0.73053 1.00000
  C6 C 0.07036 0.52348 0.65811 1.00000
  C7 C 0.34457 0.66607 0.57340 1.00000
  C8 C 0.72596 0.86067 0.76728 1.00000
  C9 C 0.70354 0.83822 0.63251 1.00000
  C10 C 0.64672 0.81605 0.49940 1.00000
  C11 C 0.33733 0.17586 0.50113 1.00000
  C12 C 0.28043 0.15375 0.36801 1.00000
  C13 C 0.25798 0.13132 0.23324 1.00000
  C14 C 0.63941 0.32590 0.42713 1.00000
  C15 C 0.58952 0.30512 0.28502 1.00000
  C16 C 0.91354 0.46853 0.34241 1.00000
  C17 C 0.25986 0.63543 0.26998 1.00000
  C18 C 0.29082 0.64776 0.13731 1.00000
  C19 C 0.61047 0.79429 0.22261 1.00000
  C20 C 0.66003 0.80991 0.08249 1.00000
  C21 C 0.95525 0.95615 0.16638 1.00000
  C22 C 0.63549 0.32259 0.99525 1.00000
  C23 C 0.39439 0.68690 0.71550 1.00000
  C24 C 0.34839 0.66940 0.00527 1.00000
  N1 N 0.15237 0.10195 0.76968 1.00000
  N2 N 0.10287 0.08664 0.90639 1.00000
  N3 N 0.46862 0.23837 0.85297 1.00000
  N4 N 0.50353 0.25702 0.71561 1.00000
  N5 N 0.77619 0.38722 0.93382 1.00000
  N6 N 0.82067 0.40232 0.80027 1.00000
  N7 N 0.84918 0.41528 0.66396 1.00000
  N8 N 0.19151 0.57798 0.72388 1.00000
  N9 N 0.13667 0.56050 0.58392 1.00000
  N10 N 0.42899 0.70955 0.50279 1.00000
  N11 N 0.47757 0.73220 0.64013 1.00000
  N12 N 0.51463 0.75145 0.77785 1.00000
  N13 N 0.82163 0.92807 0.83227 1.00000
  N14 N 0.83004 0.89476 0.69693 1.00000
  N15 N 0.78892 0.87944 0.56225 1.00000
  N16 N 0.73171 0.86395 0.42945 1.00000
  N17 N 0.25240 0.12792 0.57108 1.00000
  N18 N 0.19511 0.11249 0.43827 1.00000
  N19 N 0.15389 0.09725 0.30359 1.00000
  N20 N 0.16234 0.06389 0.16825 1.00000
  N21 N 0.55503 0.28239 0.49774 1.00000
  N22 N 0.50638 0.25978 0.36040 1.00000
  N23 N 0.46929 0.24057 0.22267 1.00000
  N24 N 0.84726 0.43149 0.41661 1.00000
  N25 N 0.79235 0.41406 0.27664 1.00000
  N26 N 0.13473 0.57672 0.33656 1.00000
  N27 N 0.16324 0.58967 0.20024 1.00000
  N28 N 0.20768 0.60477 0.06670 1.00000
  N29 N 0.48042 0.73495 0.28490 1.00000
  N30 N 0.51530 0.75361 0.14753 1.00000
  N31 N 0.83160 0.89000 0.23084 1.00000
  N32 N 0.88107 0.90533 0.09412 1.00000
  N33 N 0.57759 0.76650 0.01193 1.00000
  N34 N 0.72437 0.36048 0.06683 1.00000
  N35 N 0.40631 0.22548 0.98858 1.00000
  N36 N 0.25947 0.63151 0.93369 1.00000

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