Li4Nd3SbTeO12

Alexandria ALEX

Alex-ID: agm005243099 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li4Nd3SbTeO12

Alex-ID

agm005243099

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,050.23

Å³

晶胞参数 a

11.0295

晶胞参数 b

11.0843

晶胞参数 c

11.0837

α 角

109.04

β 角

109.31

γ 角

109.49

组成

元素组成（原子分数）

组成信息

化学式

Li4Nd3SbTeO12

16.00 · 19.0%

12.00 · 14.3%

4.00 · 4.8%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0117

eV/atom

形成能

-2.7280

eV/atom

校正后总能量

-584.0914

原始总能量

-550.3815

电子结构

间接带隙

2.9774

直接带隙

2.9774

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D4E12_8_spg1

分解产物

Li6TeO6 Li3Nd3(TeO6)2 Nd3SbO7 Li3SbO4

计算时间

2023-03-23 08:22:37.852488

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: agm005243099).

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 agm005243099
data_agm005243099
_cell_length_a     11.02953
_cell_length_b     11.08429
_cell_length_c     11.08373
_cell_angle_alpha  109.04462
_cell_angle_beta   109.31494
_cell_angle_gamma  109.49499
_cell_volume       1050.23069
_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
  Li1 Li 0.13106 0.75672 0.88274 1.00000
  Li2 Li 0.12951 0.87397 0.24898 1.00000
  Li3 Li 0.24652 0.12599 0.87162 1.00000
  Li4 Li 0.28270 0.64494 0.39170 1.00000
  Li5 Li 0.36478 0.64715 0.75587 1.00000
  Li6 Li 0.40162 0.45447 0.69836 1.00000
  Li7 Li 0.37236 0.22605 0.61351 1.00000
  Li8 Li 0.60943 0.72019 0.35115 1.00000
  Li9 Li 0.75135 0.87432 0.12845 1.00000
  Li10 Li 0.62835 0.37616 0.25111 1.00000
  Li11 Li 0.74849 0.37699 0.62329 1.00000
  Li12 Li 0.89529 0.13672 0.75361 1.00000
  Li13 Li 0.74269 0.93913 0.54274 1.00000
  Li14 Li 0.83661 0.22290 0.13677 1.00000
  Li15 Li 0.05784 0.44896 0.25371 1.00000
  Li16 Li 0.88369 0.19612 0.95313 1.00000
  Nd1 Nd 0.26010 0.88263 0.62994 1.00000
  Nd2 Nd 0.12772 0.37861 0.75564 1.00000
  Nd3 Nd 0.12899 0.24525 0.37364 1.00000
  Nd4 Nd 0.61755 0.87199 0.74820 1.00000
  Nd5 Nd 0.26421 0.37887 0.12854 1.00000
  Nd6 Nd 0.38579 0.76271 0.12878 1.00000
  Nd7 Nd 0.61592 0.25354 0.87860 1.00000
  Nd8 Nd 0.38272 0.12505 0.24937 1.00000
  Nd9 Nd 0.75302 0.62887 0.87716 1.00000
  Nd10 Nd 0.87485 0.74309 0.62562 1.00000
  Nd11 Nd 0.74522 0.12617 0.36909 1.00000
  Nd12 Nd 0.86630 0.63173 0.24965 1.00000
  Sb1 Sb 0.50555 0.00190 0.49996 1.00000
  Sb2 Sb 0.50223 0.50515 0.50064 1.00000
  Sb3 Sb 0.49768 0.49851 0.99538 1.00000
  Sb4 Sb 0.49928 0.00380 0.99818 1.00000
  Te1 Te 0.00224 0.00256 0.00359 1.00000
  Te2 Te 0.00476 0.00287 0.50153 1.00000
  Te3 Te 0.00797 0.50635 0.50740 1.00000
  Te4 Te 0.00044 0.50095 0.00251 1.00000
  O1 O 0.09251 0.97526 0.66758 1.00000
  O2 O 0.01996 0.32769 0.91026 1.00000
  O3 O 0.12297 0.59464 0.93254 1.00000
  O4 O 0.08172 0.69351 0.67478 1.00000
  O5 O 0.07509 0.88492 0.40436 1.00000
  O6 O 0.10088 0.61676 0.42490 1.00000
  O7 O 0.17554 0.47833 0.59853 1.00000
  O8 O 0.41751 0.83581 0.79976 1.00000
  O9 O 0.29792 0.32700 0.91709 1.00000
  O10 O 0.37766 0.56794 0.88522 1.00000
  O11 O 0.17424 0.19558 0.58017 1.00000
  O12 O 0.01301 0.19317 0.11688 1.00000
  O13 O 0.33265 0.92090 0.30183 1.00000
  O14 O 0.17898 0.56160 0.17639 1.00000
  O15 O 0.41438 0.83424 0.53286 1.00000
  O16 O 0.29816 0.47344 0.37567 1.00000
  O17 O 0.33000 0.91394 0.03105 1.00000
  O18 O 0.12092 0.02787 0.19565 1.00000
  O19 O 0.40622 0.08505 0.88137 1.00000
  O20 O 0.52193 0.62195 0.69881 1.00000
  O21 O 0.52267 0.40759 0.81975 1.00000
  O22 O 0.38133 0.31794 0.49505 1.00000
  O23 O 0.19183 0.12120 0.02468 1.00000
  O24 O 0.58615 0.90531 0.37773 1.00000
  O25 O 0.43326 0.09390 0.62768 1.00000
  O26 O 0.81253 0.88470 0.98246 1.00000
  O27 O 0.62522 0.70567 0.52568 1.00000
  O28 O 0.46263 0.58958 0.16037 1.00000
  O29 O 0.47591 0.38031 0.30534 1.00000
  O30 O 0.59537 0.92403 0.11739 1.00000
  O31 O 0.88644 0.99581 0.82100 1.00000
  O32 O 0.67146 0.09086 0.96070 1.00000
  O33 O 0.70250 0.53418 0.62555 1.00000
  O34 O 0.59580 0.17346 0.47074 1.00000
  O35 O 0.81122 0.42690 0.83511 1.00000
  O36 O 0.68917 0.06516 0.68213 1.00000
  O37 O 0.98011 0.81330 0.88370 1.00000
  O38 O 0.82756 0.81535 0.43086 1.00000
  O39 O 0.69850 0.67169 0.07832 1.00000
  O40 O 0.62127 0.42295 0.09240 1.00000
  O41 O 0.58954 0.17726 0.19808 1.00000
  O42 O 0.83797 0.53101 0.41145 1.00000
  O43 O 0.90857 0.38351 0.57403 1.00000
  O44 O 0.92265 0.11281 0.59341 1.00000
  O45 O 0.94165 0.32296 0.33470 1.00000
  O46 O 0.88452 0.39060 0.07366 1.00000
  O47 O 0.97569 0.66610 0.09829 1.00000
  O48 O 0.91093 0.02857 0.33467 1.00000

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