CdH20N6OF2
Alexandria ALEXAlex-ID: agm005281464 · 空间群: P3_121 (#152)
基础信息
化学式
CdH20N6OF2
Alex-ID
agm005281464
元素数
5
位点数
90
空间群
P3_121 (#152)
晶系
trigonal
体积
753.65
ų
晶胞参数 a
6.9769
Å
晶胞参数 b
6.9771
Å
晶胞参数 c
17.8772
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
CdH20N6OF2
Cd
3.00 · 3.3%
H
60.00 · 66.7%
N
18.00 · 20.0%
O
3.00 · 3.3%
F
6.00 · 6.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8663
eV/atom
校正后总能量
-441.6606
eV
原始总能量
-439.5537
eV
电子结构
间接带隙
3.6492
eV
直接带隙
3.6492
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D6E20_0_spg154
分解产物
CdH20N6OF2
计算时间
2024-10-04 20:33:00
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: agm005281464).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005281464
data_agm005281464
_cell_length_a 6.97689
_cell_length_b 6.97705
_cell_length_c 17.87717
_cell_angle_alpha 90.00434
_cell_angle_beta 90.00001
_cell_angle_gamma 119.99924
_cell_volume 753.64513
_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
Cd1 Cd 0.53713 1.00000 0.50000 1.00000
Cd2 Cd 0.00001 0.53710 0.83333 1.00000
Cd3 Cd 0.46292 0.46291 0.16668 1.00000
H1 H 0.12444 0.81237 0.40419 1.00000
H2 H 0.18758 0.31212 0.73743 1.00000
H3 H 0.68786 0.87551 0.07082 1.00000
H4 H 0.87547 0.68789 0.26257 1.00000
H5 H 0.31207 0.18764 0.59582 1.00000
H6 H 0.81234 0.12449 0.92918 1.00000
H7 H 0.06288 0.70962 0.49083 1.00000
H8 H 0.29037 0.35321 0.82406 1.00000
H9 H 0.64682 0.93721 0.15746 1.00000
H10 H 0.93717 0.64679 0.17594 1.00000
H11 H 0.35326 0.29038 0.50918 1.00000
H12 H 0.70960 0.06278 0.84254 1.00000
H13 H 0.17740 0.61234 0.43017 1.00000
H14 H 0.38764 0.56507 0.76344 1.00000
H15 H 0.43492 0.82258 0.09685 1.00000
H16 H 0.82257 0.43493 0.23656 1.00000
H17 H 0.56506 0.38766 0.56984 1.00000
H18 H 0.61234 0.17741 0.90316 1.00000
H19 H 0.77546 0.83231 0.41341 1.00000
H20 H 0.16764 0.94307 0.74674 1.00000
H21 H 0.05691 0.22458 0.08010 1.00000
H22 H 0.22457 0.05693 0.25326 1.00000
H23 H 0.94316 0.16770 0.58659 1.00000
H24 H 0.83233 0.77542 0.91990 1.00000
H25 H 0.74388 0.72741 0.49960 1.00000
H26 H 0.27258 0.01638 0.83293 1.00000
H27 H 0.98357 0.25618 0.16629 1.00000
H28 H 0.25621 0.98363 0.16707 1.00000
H29 H 0.01647 0.27259 0.50041 1.00000
H30 H 0.72739 0.74381 0.83371 1.00000
H31 H 0.53193 0.61438 0.43953 1.00000
H32 H 0.38558 0.91744 0.77285 1.00000
H33 H 0.08247 0.46810 0.10622 1.00000
H34 H 0.46814 0.08256 0.22715 1.00000
H35 H 0.91755 0.38562 0.56047 1.00000
H36 H 0.61437 0.53190 0.89378 1.00000
H37 H 0.75994 0.38913 0.40346 1.00000
H38 H 0.61084 0.37080 0.73677 1.00000
H39 H 0.62929 0.24014 0.07009 1.00000
H40 H 0.24004 0.62920 0.26323 1.00000
H41 H 0.37081 0.61088 0.59654 1.00000
H42 H 0.38915 0.75986 0.92992 1.00000
H43 H 0.65841 0.18734 0.34121 1.00000
H44 H 0.81272 0.47110 0.67456 1.00000
H45 H 0.52894 0.34170 0.00789 1.00000
H46 H 0.34162 0.52890 0.32544 1.00000
H47 H 0.47107 0.81266 0.65879 1.00000
H48 H 0.18724 0.65830 0.99211 1.00000
H49 H 0.49543 0.26935 0.38302 1.00000
H50 H 0.73060 0.22605 0.71632 1.00000
H51 H 0.77397 0.50467 0.04968 1.00000
H52 H 0.50455 0.77395 0.28369 1.00000
H53 H 0.22607 0.73065 0.61699 1.00000
H54 H 0.26930 0.49533 0.95032 1.00000
H55 H 0.09226 0.14546 0.36535 1.00000
H56 H 0.85447 0.94671 0.69872 1.00000
H57 H 0.05325 0.90780 0.03205 1.00000
H58 H 0.90776 0.05329 0.30128 1.00000
H59 H 0.94680 0.85454 0.63465 1.00000
H60 H 0.14546 0.09221 0.96795 1.00000
N1 N 0.17390 0.75114 0.44740 1.00000
N2 N 0.24884 0.42276 0.78066 1.00000
N3 N 0.57725 0.82611 0.11406 1.00000
N4 N 0.82608 0.57724 0.21935 1.00000
N5 N 0.42276 0.24886 0.55260 1.00000
N6 N 0.75114 0.17389 0.88595 1.00000
N7 N 0.66577 0.76084 0.45704 1.00000
N8 N 0.23914 0.90483 0.79037 1.00000
N9 N 0.09513 0.33429 0.12374 1.00000
N10 N 0.33430 0.09517 0.20963 1.00000
N11 N 0.90492 0.23916 0.54296 1.00000
N12 N 0.76084 0.66571 0.87627 1.00000
N13 N 0.62430 0.24009 0.39076 1.00000
N14 N 0.75988 0.38418 0.72408 1.00000
N15 N 0.61585 0.37577 0.05743 1.00000
N16 N 0.37570 0.61582 0.27592 1.00000
N17 N 0.38421 0.75991 0.60925 1.00000
N18 N 0.24008 0.62423 0.94258 1.00000
O1 O 0.99999 0.01184 0.33331 1.00000
O2 O 0.98814 0.98816 0.66669 1.00000
O3 O 0.01184 1.00000 0.00000 1.00000
F1 F 0.88977 0.63984 0.58312 1.00000
F2 F 0.36013 0.24990 0.91642 1.00000
F3 F 0.75017 0.11053 0.24979 1.00000
F4 F 0.11023 0.75009 0.08357 1.00000
F5 F 0.24994 0.36016 0.41687 1.00000
F6 F 0.63963 0.88946 0.75021 1.00000
