La3Nd11(Si3O13)3

Alexandria ALEX

Alex-ID: agm005239751 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式

La3Nd11(Si3O13)3

Alex-ID

agm005239751

元素数

位点数

124

空间群

P6_3 (#173)

晶系

hexagonal

体积

1,736.44

Å³

晶胞参数 a

9.6868

晶胞参数 b

9.6868

晶胞参数 c

21.3682

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

La3Nd11(Si3O13)3

6.00 · 4.8%

22.00 · 17.7%

18.00 · 14.5%

78.00 · 62.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.6976

eV/atom

校正后总能量

-1,077.3109

原始总能量

-1,022.5324

电子结构

间接带隙

4.1212

直接带隙

4.1212

费米能级态密度

0.0000

总磁矩

-0.0015

μB

其他信息

原型 ID

A3B9C11D39_0_spg173

分解产物

La3Nd11(Si3O13)3

计算时间

2023-05-03 13:04:56.081159

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: agm005239751).

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 agm005239751
data_agm005239751
_cell_length_a     9.68681
_cell_length_b     9.68681
_cell_length_c     21.36821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1736.44091
_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
  La1 La 0.66667 0.33333 0.84387 1.00000
  La2 La 0.33333 0.66667 0.34387 1.00000
  La3 La 0.33333 0.66667 0.16930 1.00000
  La4 La 0.66667 0.33333 0.66930 1.00000
  La5 La 0.66667 0.33333 0.50020 1.00000
  La6 La 0.33333 0.66667 0.00020 1.00000
  Nd1 Nd 0.24468 0.23350 0.91847 1.00000
  Nd2 Nd 0.76650 0.01118 0.91847 1.00000
  Nd3 Nd 0.98882 0.75532 0.91847 1.00000
  Nd4 Nd 0.75532 0.76650 0.41847 1.00000
  Nd5 Nd 0.23350 0.98882 0.41847 1.00000
  Nd6 Nd 0.01118 0.24468 0.41847 1.00000
  Nd7 Nd 0.75976 0.76843 0.08218 1.00000
  Nd8 Nd 0.23157 0.99133 0.08218 1.00000
  Nd9 Nd 0.00867 0.24024 0.08218 1.00000
  Nd10 Nd 0.24024 0.23157 0.58218 1.00000
  Nd11 Nd 0.76843 0.00867 0.58218 1.00000
  Nd12 Nd 0.99133 0.75976 0.58218 1.00000
  Nd13 Nd 0.66667 0.33333 0.15638 1.00000
  Nd14 Nd 0.33333 0.66667 0.65638 1.00000
  Nd15 Nd 0.33333 0.66667 0.83024 1.00000
  Nd16 Nd 0.66667 0.33333 0.33024 1.00000
  Nd17 Nd 0.24087 0.23215 0.24986 1.00000
  Nd18 Nd 0.76785 0.00872 0.24986 1.00000
  Nd19 Nd 0.99128 0.75913 0.24986 1.00000
  Nd20 Nd 0.75913 0.76785 0.74986 1.00000
  Nd21 Nd 0.23215 0.99128 0.74986 1.00000
  Nd22 Nd 0.00872 0.24087 0.74986 1.00000
  Si1 Si 0.39984 0.37136 0.74995 1.00000
  Si2 Si 0.62864 0.02848 0.74995 1.00000
  Si3 Si 0.97152 0.60016 0.74995 1.00000
  Si4 Si 0.60016 0.62864 0.24995 1.00000
  Si5 Si 0.37136 0.97152 0.24995 1.00000
  Si6 Si 0.02848 0.39984 0.24995 1.00000
  Si7 Si 0.39705 0.36959 0.08408 1.00000
  Si8 Si 0.63041 0.02746 0.08408 1.00000
  Si9 Si 0.97254 0.60295 0.08408 1.00000
  Si10 Si 0.60295 0.63041 0.58408 1.00000
  Si11 Si 0.36959 0.97254 0.58408 1.00000
  Si12 Si 0.02746 0.39705 0.58408 1.00000
  Si13 Si 0.60261 0.63549 0.91428 1.00000
  Si14 Si 0.36451 0.96711 0.91428 1.00000
  Si15 Si 0.03289 0.39739 0.91428 1.00000
  Si16 Si 0.39739 0.36451 0.41428 1.00000
  Si17 Si 0.63549 0.03289 0.41428 1.00000
  Si18 Si 0.96711 0.60261 0.41428 1.00000
  O1 O 0.46045 0.15944 0.91087 1.00000
  O2 O 0.84056 0.30101 0.91087 1.00000
  O3 O 0.69899 0.53955 0.91087 1.00000
  O4 O 0.53955 0.84056 0.41087 1.00000
  O5 O 0.15944 0.69899 0.41087 1.00000
  O6 O 0.30101 0.46045 0.41087 1.00000
  O7 O 0.51649 0.83023 0.08451 1.00000
  O8 O 0.16977 0.68626 0.08451 1.00000
  O9 O 0.31374 0.48351 0.08451 1.00000
  O10 O 0.48351 0.16977 0.58451 1.00000
  O11 O 0.83023 0.31374 0.58451 1.00000
  O12 O 0.68626 0.51649 0.58451 1.00000
  O13 O 0.24735 0.89132 0.85234 1.00000
  O14 O 0.10868 0.35603 0.85234 1.00000
  O15 O 0.64397 0.75265 0.85234 1.00000
  O16 O 0.75265 0.10868 0.35234 1.00000
  O17 O 0.89132 0.64397 0.35234 1.00000
  O18 O 0.35603 0.24735 0.35234 1.00000
  O19 O 0.74675 0.09422 0.14701 1.00000
  O20 O 0.90578 0.65252 0.14701 1.00000
  O21 O 0.34748 0.25325 0.14701 1.00000
  O22 O 0.25325 0.90578 0.64701 1.00000
  O23 O 0.09422 0.34748 0.64701 1.00000
  O24 O 0.65252 0.74675 0.64701 1.00000
  O25 O 0.16444 0.67275 0.74742 1.00000
  O26 O 0.32725 0.49169 0.74742 1.00000
  O27 O 0.50831 0.83556 0.74742 1.00000
  O28 O 0.83556 0.32725 0.24742 1.00000
  O29 O 0.67275 0.50831 0.24742 1.00000
  O30 O 0.49169 0.16444 0.24742 1.00000
  O31 O 0.24855 0.90263 0.97648 1.00000
  O32 O 0.09737 0.34592 0.97648 1.00000
  O33 O 0.65408 0.75145 0.97648 1.00000
  O34 O 0.75145 0.09737 0.47648 1.00000
  O35 O 0.90263 0.65408 0.47648 1.00000
  O36 O 0.34592 0.24855 0.47648 1.00000
  O37 O 0.75819 0.06982 0.02655 1.00000
  O38 O 0.93018 0.68836 0.02655 1.00000
  O39 O 0.31164 0.24181 0.02655 1.00000
  O40 O 0.24181 0.93018 0.52655 1.00000
  O41 O 0.06982 0.31164 0.52655 1.00000
  O42 O 0.68836 0.75819 0.52655 1.00000
  O43 O 0.33063 0.24847 0.80984 1.00000
  O44 O 0.75153 0.08216 0.80984 1.00000
  O45 O 0.91784 0.66937 0.80984 1.00000
  O46 O 0.66937 0.75153 0.30984 1.00000
  O47 O 0.24847 0.91784 0.30984 1.00000
  O48 O 0.08216 0.33063 0.30984 1.00000
  O49 O 0.65106 0.74744 0.18840 1.00000
  O50 O 0.25256 0.90362 0.18840 1.00000
  O51 O 0.09638 0.34894 0.18840 1.00000
  O52 O 0.34894 0.25256 0.68840 1.00000
  O53 O 0.74744 0.09638 0.68840 1.00000
  O54 O 0.90362 0.65106 0.68840 1.00000
  O55 O 0.00000 0.00000 0.74893 1.00000
  O56 O 0.00000 0.00000 0.24893 1.00000
  O57 O 0.52979 0.12617 0.75373 1.00000
  O58 O 0.87383 0.40362 0.75373 1.00000
  O59 O 0.59638 0.47021 0.75373 1.00000
  O60 O 0.47021 0.87383 0.25373 1.00000
  O61 O 0.12617 0.59638 0.25373 1.00000
  O62 O 0.40362 0.52979 0.25373 1.00000
  O63 O 0.88920 0.40980 0.08660 1.00000
  O64 O 0.59020 0.47940 0.08660 1.00000
  O65 O 0.52060 0.11080 0.08660 1.00000
  O66 O 0.11080 0.59020 0.58660 1.00000
  O67 O 0.40980 0.52060 0.58660 1.00000
  O68 O 0.47940 0.88920 0.58660 1.00000
  O69 O 0.12254 0.59399 0.91541 1.00000
  O70 O 0.40601 0.52855 0.91541 1.00000
  O71 O 0.47145 0.87746 0.91541 1.00000
  O72 O 0.87746 0.40601 0.41541 1.00000
  O73 O 0.59399 0.47145 0.41541 1.00000
  O74 O 0.52855 0.12254 0.41541 1.00000
  O75 O 0.00000 0.00000 0.91617 1.00000
  O76 O 0.00000 0.00000 0.41617 1.00000
  O77 O 0.00000 0.00000 0.09218 1.00000
  O78 O 0.00000 0.00000 0.59218 1.00000

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