Nd2S4N2O17

Alexandria ALEX

Alex-ID: agm005254175 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Nd2S4N2O17

Alex-ID

agm005254175

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

419.92

Å³

晶胞参数 a

6.9580

晶胞参数 b

6.9859

晶胞参数 c

9.8100

α 角

98.93

β 角

109.17

γ 角

104.92

组成

元素组成（原子分数）

组成信息

化学式

Nd2S4N2O17

2.00 · 8.0%

4.00 · 16.0%

2.00 · 8.0%

17.00 · 68.0%

能量与稳定性

凸包上方能量

0.6865

eV/atom

形成能

-1.5576

eV/atom

校正后总能量

-165.1883

原始总能量

-150.5955

电子结构

间接带隙

0.4322

直接带隙

0.4378

费米能级态密度

-0.1591

总磁矩

10.1857

μB

其他信息

原型 ID

A2B2C4D17_2_spg1

分解产物

SO3 N2O Nd2(SO4)3 NO2

计算时间

2023-05-10 09:33:58.608257

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: agm005254175).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005254175
data_agm005254175
_cell_length_a     6.95805
_cell_length_b     6.98586
_cell_length_c     9.81001
_cell_angle_alpha  98.93398
_cell_angle_beta   109.16610
_cell_angle_gamma  104.92464
_cell_volume       419.92157
_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 0.89735 0.01852 0.63199 1.00000
  Nd2 Nd 0.06840 0.66837 0.13889 1.00000
  S1 S 0.36109 0.07933 0.50260 1.00000
  S2 S 0.09154 0.58667 0.75379 1.00000
  S3 S 0.04492 0.11408 0.97747 1.00000
  S4 S 0.67329 0.80698 0.27278 1.00000
  N1 N 0.38340 0.24542 0.40021 1.00000
  N2 N 0.35418 0.62395 0.82290 1.00000
  O1 O 0.21424 0.12172 0.57150 1.00000
  O2 O 0.57747 0.11985 0.61390 1.00000
  O3 O 0.27340 0.87243 0.39891 1.00000
  O4 O 0.99233 0.38982 0.64023 1.00000
  O5 O 0.06985 0.76010 0.69042 1.00000
  O6 O 0.01909 0.58357 0.87840 1.00000
  O7 O 0.14330 0.99730 0.07743 1.00000
  O8 O 0.82871 0.98580 0.86363 1.00000
  O9 O 0.03105 0.29536 0.07765 1.00000
  O10 O 0.17964 0.19373 0.89462 1.00000
  O11 O 0.44172 0.69692 0.18600 1.00000
  O12 O 0.71435 0.01631 0.36107 1.00000
  O13 O 0.76732 0.70019 0.39230 1.00000
  O14 O 0.79476 0.80674 0.17439 1.00000
  O15 O 0.73230 0.37008 0.00500 1.00000
  O16 O 0.58710 0.68949 0.55058 1.00000
  O17 O 0.93256 0.48394 0.31133 1.00000

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