Nd10Si10N17ClO9
Alexandria ALEXAlex-ID: agm005267973 · 空间群: P1 (#1)
基础信息
化学式
Nd10Si10N17ClO9
Alex-ID
agm005267973
元素数
5
位点数
94
空间群
P1 (#1)
晶系
triclinic
体积
1,383.14
ų
晶胞参数 a
10.5469
Å
晶胞参数 b
11.2592
Å
晶胞参数 c
11.6476
Å
α 角
89.93
°
β 角
90.14
°
γ 角
89.95
°
组成
元素组成（原子分数）
组成信息
化学式
Nd10Si10N17ClO9
Nd
20.00 · 21.3%
Si
20.00 · 21.3%
N
34.00 · 36.2%
Cl
2.00 · 2.1%
O
18.00 · 19.1%
能量与稳定性
凸包上方能量
0.0014
eV/atom
形成能
-2.2521
eV/atom
校正后总能量
-777.7471
eV
原始总能量
-765.1059
eV
电子结构
间接带隙
3.0567
eV
直接带隙
3.1316
eV
费米能级态密度
0.0000
总磁矩
-0.0005
μB
其他信息
原型 ID
AB9C10D10E17_0_spg1
分解产物
Nd3Si6N11 NdClO Nd2O3 Nd2SiO5
计算时间
2023-03-27 15:15:53.444064
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: agm005267973).
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 agm005267973
data_agm005267973
_cell_length_a 10.54692
_cell_length_b 11.25917
_cell_length_c 11.64755
_cell_angle_alpha 89.93072
_cell_angle_beta 90.13923
_cell_angle_gamma 89.94905
_cell_volume 1383.13609
_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
Nd1 Nd 0.99150 0.00065 0.83047 1.00000
Nd2 Nd 0.99373 0.99997 0.16964 1.00000
Nd3 Nd 0.10629 0.36733 0.99964 1.00000
Nd4 Nd 0.14139 0.11240 0.49689 1.00000
Nd5 Nd 0.13770 0.60320 0.75437 1.00000
Nd6 Nd 0.13882 0.60262 0.24233 1.00000
Nd7 Nd 0.35912 0.09771 0.75794 1.00000
Nd8 Nd 0.36498 0.10254 0.24030 1.00000
Nd9 Nd 0.35955 0.61617 0.50245 1.00000
Nd10 Nd 0.37287 0.87100 0.99580 1.00000
Nd11 Nd 0.49814 0.49851 0.82704 1.00000
Nd12 Nd 0.50306 0.49715 0.17326 1.00000
Nd13 Nd 0.64443 0.12980 0.00426 1.00000
Nd14 Nd 0.62387 0.38256 0.49706 1.00000
Nd15 Nd 0.64180 0.89531 0.76813 1.00000
Nd16 Nd 0.64687 0.89952 0.23309 1.00000
Nd17 Nd 0.85603 0.40007 0.77118 1.00000
Nd18 Nd 0.85740 0.39903 0.23015 1.00000
Nd19 Nd 0.87643 0.88144 0.50293 1.00000
Nd20 Nd 0.87427 0.62713 0.00044 1.00000
Si1 Si 0.11365 0.25450 0.75430 1.00000
Si2 Si 0.11661 0.25443 0.24487 1.00000
Si3 Si 0.15332 0.85568 0.36190 1.00000
Si4 Si 0.15019 0.85674 0.63514 1.00000
Si5 Si 0.21491 0.11085 0.99964 1.00000
Si6 Si 0.28602 0.60808 0.00036 1.00000
Si7 Si 0.34941 0.35515 0.36451 1.00000
Si8 Si 0.34550 0.35329 0.63581 1.00000
Si9 Si 0.38402 0.76100 0.75679 1.00000
Si10 Si 0.38684 0.75565 0.24321 1.00000
Si11 Si 0.61417 0.24418 0.75448 1.00000
Si12 Si 0.61711 0.23853 0.24594 1.00000
Si13 Si 0.65106 0.64767 0.36532 1.00000
Si14 Si 0.64707 0.64606 0.63435 1.00000
Si15 Si 0.71729 0.39107 0.00001 1.00000
Si16 Si 0.78869 0.89248 0.00034 1.00000
Si17 Si 0.84865 0.14851 0.63530 1.00000
Si18 Si 0.85181 0.14765 0.36733 1.00000
Si19 Si 0.88306 0.73844 0.75478 1.00000
Si20 Si 0.88568 0.73819 0.24578 1.00000
N1 N 0.01968 0.81077 0.71244 1.00000
N2 N 0.02649 0.80768 0.28103 1.00000
N3 N 0.10348 0.88810 0.49772 1.00000
N4 N 0.17110 0.18305 0.87745 1.00000
N5 N 0.17083 0.18445 0.12052 1.00000
N6 N 0.23019 0.25167 0.34987 1.00000
N7 N 0.22387 0.25146 0.64664 1.00000
N8 N 0.27532 0.75314 0.35042 1.00000
N9 N 0.27019 0.75310 0.64920 1.00000
N10 N 0.32313 0.68123 0.87712 1.00000
N11 N 0.32744 0.68417 0.12123 1.00000
N12 N 0.39585 0.38885 0.50105 1.00000
N13 N 0.41863 0.90052 0.80311 1.00000
N14 N 0.47141 0.30392 0.71795 1.00000
N15 N 0.47889 0.30810 0.28730 1.00000
N16 N 0.52358 0.68952 0.72238 1.00000
N17 N 0.53051 0.69359 0.27364 1.00000
N18 N 0.58551 0.09934 0.19754 1.00000
N19 N 0.59058 0.62049 0.49883 1.00000
N20 N 0.66317 0.32124 0.87758 1.00000
N21 N 0.66588 0.32346 0.12391 1.00000
N22 N 0.73161 0.25103 0.35326 1.00000
N23 N 0.72622 0.25030 0.64725 1.00000
N24 N 0.77240 0.75068 0.35484 1.00000
N25 N 0.76658 0.75046 0.64819 1.00000
N26 N 0.82831 0.81754 0.87704 1.00000
N27 N 0.82893 0.81851 0.12441 1.00000
N28 N 0.84952 0.03390 0.00007 1.00000
N29 N 0.88002 0.40583 0.99871 1.00000
N30 N 0.90963 0.12173 0.50225 1.00000
N31 N 0.91889 0.59890 0.79988 1.00000
N32 N 0.91841 0.59803 0.20070 1.00000
N33 N 0.96831 0.19518 0.72672 1.00000
N34 N 0.97466 0.19240 0.27865 1.00000
Cl1 Cl 0.07809 0.54862 0.49862 1.00000
Cl2 Cl 0.42787 0.04997 0.50077 1.00000
O1 O 0.08603 0.39421 0.79711 1.00000
O2 O 0.08655 0.39370 0.20252 1.00000
O3 O 0.12950 0.58047 0.00427 1.00000
O4 O 0.15450 0.97240 0.99989 1.00000
O5 O 0.18466 0.99111 0.30876 1.00000
O6 O 0.17805 0.99378 0.68635 1.00000
O7 O 0.31782 0.48850 0.69120 1.00000
O8 O 0.32143 0.49039 0.30881 1.00000
O9 O 0.35456 0.47381 0.00108 1.00000
O10 O 0.37157 0.08705 0.00101 1.00000
O11 O 0.41806 0.89458 0.19996 1.00000
O12 O 0.58605 0.10570 0.80035 1.00000
O13 O 0.62591 0.90688 0.00007 1.00000
O14 O 0.65189 0.52890 0.99899 1.00000
O15 O 0.67956 0.50679 0.68012 1.00000
O16 O 0.68277 0.50833 0.31979 1.00000
O17 O 0.81300 0.01053 0.68178 1.00000
O18 O 0.81964 0.00830 0.32213 1.00000
