NdIn3(BO3)4

Alexandria ALEX

Alex-ID: agm011668367 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

NdIn3(BO3)4

Alex-ID

agm011668367

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

708.71

Å³

晶胞参数 a

6.3843

晶胞参数 b

6.3843

晶胞参数 c

17.8968

α 角

87.92

β 角

92.08

γ 角

76.71

组成

元素组成（原子分数）

组成信息

化学式

NdIn3(BO3)4

3.00 · 5.0%

9.00 · 15.0%

12.00 · 20.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0138

eV/atom

形成能

-2.6980

eV/atom

校正后总能量

-459.7487

原始总能量

-434.4662

电子结构

间接带隙

3.2075

直接带隙

3.5333

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D12_41_spg5

分解产物

InBO3 NdBO3

计算时间

2025-01-04 01:49:12

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: agm011668367).

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 agm011668367
data_agm011668367
_cell_length_a     6.38430
_cell_length_b     6.38430
_cell_length_c     17.89681
_cell_angle_alpha  87.91543
_cell_angle_beta   92.08457
_cell_angle_gamma  76.71051
_cell_volume       708.70699
_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 0.83182 0.17525 0.83340 1.00000
  Nd2 Nd 0.17525 0.83182 0.16660 1.00000
  Nd3 Nd 0.05762 0.05762 0.50000 1.00000
  In1 In 0.55814 0.99059 0.01417 1.00000
  In2 In 0.89933 0.66388 0.34745 1.00000
  In3 In 0.59589 0.59589 0.50000 1.00000
  In4 In 0.66388 0.89933 0.65255 1.00000
  In5 In 0.99059 0.55814 0.98583 1.00000
  In6 In 0.32934 0.23080 0.31918 1.00000
  In7 In 0.23080 0.32934 0.68082 1.00000
  In8 In 0.29393 0.63517 0.83270 1.00000
  In9 In 0.63517 0.29393 0.16730 1.00000
  B1 B 0.11454 0.35232 0.15225 1.00000
  B2 B 0.54001 0.11435 0.48531 1.00000
  B3 B 0.38154 0.72520 0.33299 1.00000
  B4 B 0.50423 0.50423 0.00000 1.00000
  B5 B 0.77756 0.68854 0.81826 1.00000
  B6 B 0.35232 0.11454 0.84775 1.00000
  B7 B 0.84802 0.16882 0.33378 1.00000
  B8 B 0.68854 0.77756 0.18174 1.00000
  B9 B 0.04760 0.04760 0.00000 1.00000
  B10 B 0.16882 0.84802 0.66622 1.00000
  B11 B 0.11435 0.54001 0.51469 1.00000
  B12 B 0.72520 0.38154 0.66701 1.00000
  O1 O 0.66068 0.21030 0.28898 1.00000
  O2 O 0.98640 0.23614 0.95588 1.00000
  O3 O 0.68268 0.56877 0.62214 1.00000
  O4 O 0.96373 0.63721 0.86407 1.00000
  O5 O 0.55356 0.63699 0.17615 1.00000
  O6 O 0.07866 0.53056 0.10310 1.00000
  O7 O 0.91241 0.98399 0.37981 1.00000
  O8 O 0.25224 0.67770 0.50812 1.00000
  O9 O 0.31993 0.55074 0.95354 1.00000
  O10 O 0.55074 0.31993 0.04646 1.00000
  O11 O 0.97969 0.21146 0.15915 1.00000
  O12 O 0.63699 0.55356 0.82385 1.00000
  O13 O 0.31553 0.29942 0.80144 1.00000
  O14 O 0.53056 0.07866 0.89690 1.00000
  O15 O 0.58016 0.25032 0.66829 1.00000
  O16 O 0.67770 0.25224 0.49188 1.00000
  O17 O 0.86966 0.74687 0.22929 1.00000
  O18 O 0.21146 0.97969 0.84085 1.00000
  O19 O 0.14835 0.36069 0.56319 1.00000
  O20 O 0.64231 0.64231 0.00000 1.00000
  O21 O 0.58323 0.92835 0.53125 1.00000
  O22 O 0.90968 0.31820 0.71341 1.00000
  O23 O 0.23614 0.98640 0.04412 1.00000
  O24 O 0.92835 0.58323 0.46875 1.00000
  O25 O 0.21030 0.66068 0.71102 1.00000
  O26 O 0.31483 0.97825 0.66476 1.00000
  O27 O 0.97825 0.31483 0.33524 1.00000
  O28 O 0.98399 0.91241 0.62019 1.00000
  O29 O 0.36069 0.14835 0.43681 1.00000
  O30 O 0.29942 0.31553 0.19856 1.00000
  O31 O 0.25032 0.58016 0.33171 1.00000
  O32 O 0.31820 0.90968 0.28659 1.00000
  O33 O 0.90923 0.90923 0.00000 1.00000
  O34 O 0.56877 0.68268 0.37786 1.00000
  O35 O 0.74687 0.86966 0.77071 1.00000
  O36 O 0.63721 0.96373 0.13593 1.00000

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