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Nd6Ge11N20O

Alexandria ALEX

Alex-ID: agm008997372 · 空间群: P31c (#159)

Alexandria Database API

基础信息

化学式
Nd6Ge11N20O
Alex-ID
agm008997372
元素数
4
位点数
76
空间群
P31c (#159)
晶系
trigonal
体积
1,058.49
ų
晶胞参数 a
10.4117
Å
晶胞参数 b
10.4117
Å
晶胞参数 c
11.2748
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
Nd6Ge11N20O
Nd
12.00 · 15.8%
Ge
22.00 · 28.9%
N
40.00 · 52.6%
O
2.00 · 2.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8834
eV/atom
校正后总能量
-554.0036
eV
原始总能量
-552.5990
eV

电子结构

间接带隙
2.8008
eV
直接带隙
2.8092
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C11D20_0_spg159

分解产物

Nd6Ge11N20O

计算时间

2024-09-14 16:04:13.121458

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: agm008997372).

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 agm008997372
data_agm008997372
_cell_length_a     10.41171
_cell_length_b     10.41171
_cell_length_c     11.27483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1058.48578
_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 0.12094 0.25744 0.17282 1.00000
  Nd2 Nd 0.13650 0.87906 0.17282 1.00000
  Nd3 Nd 0.74256 0.86350 0.17282 1.00000
  Nd4 Nd 0.86350 0.74256 0.67282 1.00000
  Nd5 Nd 0.25744 0.12094 0.67282 1.00000
  Nd6 Nd 0.87906 0.13650 0.67282 1.00000
  Nd7 Nd 0.21056 0.41576 0.49904 1.00000
  Nd8 Nd 0.20520 0.78944 0.49904 1.00000
  Nd9 Nd 0.58424 0.79480 0.49904 1.00000
  Nd10 Nd 0.79480 0.58424 0.99904 1.00000
  Nd11 Nd 0.41576 0.21056 0.99904 1.00000
  Nd12 Nd 0.78944 0.20520 0.99904 1.00000
  Ge1 Ge 0.00000 0.00000 0.43674 1.00000
  Ge2 Ge 0.00000 0.00000 0.93674 1.00000
  Ge3 Ge 0.53820 0.01350 0.24451 1.00000
  Ge4 Ge 0.47530 0.46180 0.24451 1.00000
  Ge5 Ge 0.98650 0.52470 0.24451 1.00000
  Ge6 Ge 0.52470 0.98650 0.74451 1.00000
  Ge7 Ge 0.01350 0.53820 0.74451 1.00000
  Ge8 Ge 0.46180 0.47530 0.74451 1.00000
  Ge9 Ge 0.12724 0.57260 0.00810 1.00000
  Ge10 Ge 0.44536 0.87276 0.00810 1.00000
  Ge11 Ge 0.42740 0.55464 0.00810 1.00000
  Ge12 Ge 0.55464 0.42740 0.50810 1.00000
  Ge13 Ge 0.57260 0.12724 0.50810 1.00000
  Ge14 Ge 0.87276 0.44536 0.50810 1.00000
  Ge15 Ge 0.33333 0.66667 0.24778 1.00000
  Ge16 Ge 0.66667 0.33333 0.74778 1.00000
  Ge17 Ge 0.33874 0.15909 0.35735 1.00000
  Ge18 Ge 0.82035 0.66126 0.35735 1.00000
  Ge19 Ge 0.84091 0.17965 0.35735 1.00000
  Ge20 Ge 0.17965 0.84091 0.85735 1.00000
  Ge21 Ge 0.15909 0.33874 0.85735 1.00000
  Ge22 Ge 0.66126 0.82035 0.85735 1.00000
  N1 N 0.01847 0.18018 0.38027 1.00000
  N2 N 0.16171 0.98153 0.38027 1.00000
  N3 N 0.81982 0.83829 0.38027 1.00000
  N4 N 0.83829 0.81982 0.88027 1.00000
  N5 N 0.18018 0.01847 0.88027 1.00000
  N6 N 0.98153 0.16171 0.88027 1.00000
  N7 N 0.35910 0.25465 0.21240 1.00000
  N8 N 0.89555 0.64090 0.21240 1.00000
  N9 N 0.74535 0.10445 0.21240 1.00000
  N10 N 0.10445 0.74535 0.71240 1.00000
  N11 N 0.25465 0.35910 0.71240 1.00000
  N12 N 0.64090 0.89555 0.71240 1.00000
  N13 N 0.00000 0.00000 0.10300 1.00000
  N14 N 0.00000 0.00000 0.60300 1.00000
  N15 N 0.33333 0.66667 0.06196 1.00000
  N16 N 0.66667 0.33333 0.56196 1.00000
  N17 N 0.31524 0.48742 0.28723 1.00000
  N18 N 0.17218 0.68476 0.28723 1.00000
  N19 N 0.51258 0.82782 0.28723 1.00000
  N20 N 0.82782 0.51258 0.78723 1.00000
  N21 N 0.48742 0.31524 0.78723 1.00000
  N22 N 0.68476 0.17218 0.78723 1.00000
  N23 N 0.36112 0.27805 0.48949 1.00000
  N24 N 0.91693 0.63888 0.48949 1.00000
  N25 N 0.72195 0.08307 0.48949 1.00000
  N26 N 0.08307 0.72195 0.98949 1.00000
  N27 N 0.27805 0.36112 0.98949 1.00000
  N28 N 0.63888 0.91693 0.98949 1.00000
  N29 N 0.48246 0.10072 0.36329 1.00000
  N30 N 0.61826 0.51754 0.36329 1.00000
  N31 N 0.89928 0.38174 0.36329 1.00000
  N32 N 0.38174 0.89928 0.86329 1.00000
  N33 N 0.10072 0.48246 0.86329 1.00000
  N34 N 0.51754 0.61826 0.86329 1.00000
  N35 N 0.00657 0.42510 0.11364 1.00000
  N36 N 0.41853 0.99343 0.11364 1.00000
  N37 N 0.57490 0.58147 0.11364 1.00000
  N38 N 0.58147 0.57490 0.61364 1.00000
  N39 N 0.42510 0.00657 0.61364 1.00000
  N40 N 0.99343 0.41853 0.61364 1.00000
  O1 O 0.33333 0.66667 0.51317 1.00000
  O2 O 0.66667 0.33333 0.01317 1.00000
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