NdH16N7O19
Alexandria ALEXAlex-ID: agm006233201 · 空间群: Cc (#9)
基础信息
化学式
NdH16N7O19
Alex-ID
agm006233201
元素数
4
位点数
86
空间群
Cc (#9)
晶系
monoclinic
体积
887.63
ų
晶胞参数 a
7.1148
Å
晶胞参数 b
7.1148
Å
晶胞参数 c
18.3518
Å
α 角
80.84
°
β 角
80.84
°
γ 角
77.43
°
组成
元素组成（原子分数）
组成信息
化学式
NdH16N7O19
Nd
2.00 · 2.3%
H
32.00 · 37.2%
N
14.00 · 16.3%
O
38.00 · 44.2%
能量与稳定性
凸包上方能量
0.0663
eV/atom
形成能
-1.2357
eV/atom
校正后总能量
-519.2346
eV
原始总能量
-492.5476
eV
电子结构
间接带隙
3.5209
eV
直接带隙
3.5209
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB7C16D19_0_spg9
分解产物
NdH12(NO5)3 N2O H2O
计算时间
2024-09-25 18:17:47.042717
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: agm006233201).
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 agm006233201
data_agm006233201
_cell_length_a 7.11476
_cell_length_b 7.11476
_cell_length_c 18.35184
_cell_angle_alpha 80.84026
_cell_angle_beta 80.84026
_cell_angle_gamma 77.43161
_cell_volume 887.63500
_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 0.01721 0.13626 0.57722 1.00000
Nd2 Nd 0.13626 0.01721 0.07722 1.00000
H1 H 0.64970 0.93737 0.60186 1.00000
H2 H 0.93737 0.64970 0.10186 1.00000
H3 H 0.81927 0.76018 0.61755 1.00000
H4 H 0.76018 0.81927 0.11755 1.00000
H5 H 0.22452 0.50267 0.54884 1.00000
H6 H 0.50267 0.22452 0.04884 1.00000
H7 H 0.39161 0.32355 0.53232 1.00000
H8 H 0.32355 0.39161 0.03232 1.00000
H9 H 0.16256 0.63201 0.74150 1.00000
H10 H 0.63201 0.16256 0.24150 1.00000
H11 H 0.14535 0.41090 0.74526 1.00000
H12 H 0.41090 0.14535 0.24526 1.00000
H13 H 0.52004 0.84970 0.78466 1.00000
H14 H 0.84970 0.52004 0.28466 1.00000
H15 H 0.69048 0.90670 0.72544 1.00000
H16 H 0.90670 0.69048 0.22544 1.00000
H17 H 0.14036 0.52958 0.31236 1.00000
H18 H 0.52958 0.14036 0.81236 1.00000
H19 H 0.36379 0.37595 0.31488 1.00000
H20 H 0.37595 0.36379 0.81488 1.00000
H21 H 0.30788 0.58174 0.35664 1.00000
H22 H 0.58174 0.30788 0.85664 1.00000
H23 H 0.20088 0.39481 0.39266 1.00000
H24 H 0.39481 0.20088 0.89266 1.00000
H25 H 0.59920 0.98788 0.35143 1.00000
H26 H 0.98788 0.59920 0.85143 1.00000
H27 H 0.78400 0.92384 0.40682 1.00000
H28 H 0.92384 0.78400 0.90682 1.00000
H29 H 0.76981 0.78239 0.34201 1.00000
H30 H 0.78239 0.76981 0.84201 1.00000
H31 H 0.60657 0.79580 0.41973 1.00000
H32 H 0.79580 0.60657 0.91973 1.00000
N1 N 0.25434 0.46998 0.34396 1.00000
N2 N 0.46998 0.25434 0.84396 1.00000
N3 N 0.68863 0.87424 0.38047 1.00000
N4 N 0.87424 0.68863 0.88047 1.00000
N5 N 0.74466 0.42874 0.67234 1.00000
N6 N 0.42874 0.74466 0.17234 1.00000
N7 N 0.73494 0.37061 0.46655 1.00000
N8 N 0.37061 0.73494 0.96655 1.00000
N9 N 0.13643 0.96909 0.42542 1.00000
N10 N 0.96909 0.13643 0.92542 1.00000
N11 N 0.37495 0.80166 0.56671 1.00000
N12 N 0.80166 0.37495 0.06671 1.00000
N13 N 0.14887 0.02591 0.73402 1.00000
N14 N 0.02591 0.14887 0.23402 1.00000
O1 O 0.77673 0.90122 0.62099 1.00000
O2 O 0.90122 0.77673 0.12099 1.00000
O3 O 0.24920 0.36841 0.53701 1.00000
O4 O 0.36841 0.24920 0.03701 1.00000
O5 O 0.73694 0.24956 0.67711 1.00000
O6 O 0.24956 0.73694 0.17711 1.00000
O7 O 0.87170 0.49065 0.62136 1.00000
O8 O 0.49065 0.87170 0.12136 1.00000
O9 O 0.63627 0.53697 0.71476 1.00000
O10 O 0.53697 0.63627 0.21476 1.00000
O11 O 0.66661 0.26253 0.52274 1.00000
O12 O 0.26253 0.66661 0.02274 1.00000
O13 O 0.90945 0.39160 0.46523 1.00000
O14 O 0.39160 0.90945 0.96523 1.00000
O15 O 0.63654 0.45088 0.41587 1.00000
O16 O 0.45088 0.63654 0.91587 1.00000
O17 O 0.96395 0.97497 0.46009 1.00000
O18 O 0.97497 0.96395 0.96009 1.00000
O19 O 0.24126 0.06673 0.44837 1.00000
O20 O 0.06673 0.24126 0.94837 1.00000
O21 O 0.19895 0.87197 0.37302 1.00000
O22 O 0.87197 0.19895 0.87302 1.00000
O23 O 0.20482 0.76782 0.56679 1.00000
O24 O 0.76782 0.20482 0.06679 1.00000
O25 O 0.38293 0.96436 0.58699 1.00000
O26 O 0.96436 0.38293 0.08699 1.00000
O27 O 0.52424 0.68571 0.54688 1.00000
O28 O 0.68571 0.52424 0.04688 1.00000
O29 O 0.08151 0.90715 0.70437 1.00000
O30 O 0.90715 0.08151 0.20437 1.00000
O31 O 0.13945 0.19772 0.69833 1.00000
O32 O 0.19772 0.13945 0.19833 1.00000
O33 O 0.22065 0.97647 0.79313 1.00000
O34 O 0.97647 0.22065 0.29313 1.00000
O35 O 0.16706 0.50787 0.77440 1.00000
O36 O 0.50787 0.16706 0.27440 1.00000
O37 O 0.63581 0.90660 0.77859 1.00000
O38 O 0.90660 0.63581 0.27859 1.00000
