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BH7C2N4OF4

Alexandria ALEX

Alex-ID: agm005236191 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
BH7C2N4OF4
Alex-ID
agm005236191
元素数
6
位点数
76
空间群
P2_1/c (#14)
晶系
monoclinic
体积
749.47
ų
晶胞参数 a
8.0935
Å
晶胞参数 b
9.5669
Å
晶胞参数 c
10.0864
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.33
°

组成

元素组成（原子分数）
组成信息
化学式
BH7C2N4OF4
B
4.00 · 5.3%
H
28.00 · 36.8%
C
8.00 · 10.5%
N
16.00 · 21.1%
O
4.00 · 5.3%
F
16.00 · 21.1%

能量与稳定性

凸包上方能量
0.0136
eV/atom
形成能
-1.3805
eV/atom
校正后总能量
-465.9330
eV
原始总能量
-463.1239
eV

电子结构

间接带隙
4.9974
eV
直接带隙
5.0367
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4E4F7_0_spg14

分解产物

HCNO BH6CN3F4

计算时间

2024-10-05 10:44:36

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: agm005236191).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005236191
data_agm005236191
_cell_length_a     8.09354
_cell_length_b     9.56693
_cell_length_c     10.08637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.33306
_cell_volume       749.47236
_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
  B1 B 0.35239 0.71942 0.95515 1.00000
  B2 B 0.64761 0.78058 0.45515 1.00000
  B3 B 0.64761 0.28058 0.04485 1.00000
  B4 B 0.35239 0.21942 0.54485 1.00000
  H1 H 0.64883 0.41184 0.78490 1.00000
  H2 H 0.35117 0.08816 0.28490 1.00000
  H3 H 0.35117 0.58816 0.21510 1.00000
  H4 H 0.64883 0.91184 0.71510 1.00000
  H5 H 0.66311 0.58434 0.72051 1.00000
  H6 H 0.33689 0.91566 0.22051 1.00000
  H7 H 0.33689 0.41566 0.27949 1.00000
  H8 H 0.66311 0.08434 0.77949 1.00000
  H9 H 0.92948 0.74238 0.68472 1.00000
  H10 H 0.07052 0.75762 0.18472 1.00000
  H11 H 0.07052 0.25762 0.31528 1.00000
  H12 H 0.92948 0.24238 0.81528 1.00000
  H13 H 0.35120 0.61938 0.58044 1.00000
  H14 H 0.64880 0.88062 0.08044 1.00000
  H15 H 0.64880 0.38062 0.41956 1.00000
  H16 H 0.35120 0.11938 0.91956 1.00000
  H17 H 0.16912 0.49017 0.64661 1.00000
  H18 H 0.83088 0.00983 0.14661 1.00000
  H19 H 0.83088 0.50983 0.35339 1.00000
  H20 H 0.16912 0.99017 0.85339 1.00000
  H21 H 0.32514 0.85169 0.52542 1.00000
  H22 H 0.67486 0.64831 0.02542 1.00000
  H23 H 0.67486 0.14831 0.47458 1.00000
  H24 H 0.32514 0.35169 0.97458 1.00000
  H25 H 0.14384 0.90176 0.57601 1.00000
  H26 H 0.85616 0.59824 0.07601 1.00000
  H27 H 0.85616 0.09824 0.42399 1.00000
  H28 H 0.14384 0.40176 0.92399 1.00000
  C1 C 0.88528 0.51874 0.71616 1.00000
  C2 C 0.11472 0.98126 0.21616 1.00000
  C3 C 0.11472 0.48126 0.28384 1.00000
  C4 C 0.88528 0.01874 0.78384 1.00000
  C5 C 0.13876 0.68874 0.61283 1.00000
  C6 C 0.86124 0.81126 0.11283 1.00000
  C7 C 0.86124 0.31126 0.38717 1.00000
  C8 C 0.13876 0.18874 0.88717 1.00000
  N1 N 0.72260 0.50944 0.75095 1.00000
  N2 N 0.27740 0.99056 0.25095 1.00000
  N3 N 0.27740 0.49056 0.24905 1.00000
  N4 N 0.72260 0.00944 0.74905 1.00000
  N5 N 0.97665 0.65477 0.66545 1.00000
  N6 N 0.02335 0.84523 0.16545 1.00000
  N7 N 0.02335 0.34523 0.33455 1.00000
  N8 N 0.97665 0.15477 0.83455 1.00000
  N9 N 0.22328 0.58853 0.60259 1.00000
  N10 N 0.77672 0.91147 0.10259 1.00000
  N11 N 0.77672 0.41147 0.39741 1.00000
  N12 N 0.22328 0.08853 0.89741 1.00000
  N13 N 0.20679 0.82375 0.56916 1.00000
  N14 N 0.79321 0.67625 0.06916 1.00000
  N15 N 0.79321 0.17625 0.43084 1.00000
  N16 N 0.20679 0.32375 0.93084 1.00000
  O1 O 0.95198 0.41607 0.72755 1.00000
  O2 O 0.04802 0.08393 0.22755 1.00000
  O3 O 0.04802 0.58393 0.27245 1.00000
  O4 O 0.95198 0.91607 0.77245 1.00000
  F1 F 0.46981 0.64064 0.91631 1.00000
  F2 F 0.53019 0.85936 0.41631 1.00000
  F3 F 0.53019 0.35936 0.08369 1.00000
  F4 F 0.46981 0.14064 0.58369 1.00000
  F5 F 0.18343 0.62625 0.95964 1.00000
  F6 F 0.81657 0.87375 0.45964 1.00000
  F7 F 0.81657 0.37375 0.04036 1.00000
  F8 F 0.18343 0.12625 0.54036 1.00000
  F9 F 0.36407 0.83689 0.86936 1.00000
  F10 F 0.63593 0.66311 0.36936 1.00000
  F11 F 0.63593 0.16311 0.13064 1.00000
  F12 F 0.36407 0.33689 0.63064 1.00000
  F13 F 0.40231 0.77472 0.08771 1.00000
  F14 F 0.59769 0.72528 0.58771 1.00000
  F15 F 0.59769 0.22528 0.91229 1.00000
  F16 F 0.40231 0.27472 0.41229 1.00000
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