Li6Er6Bi(TeO8)3

Alexandria ALEX

Alex-ID: agm011070528 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Li6Er6Bi(TeO8)3

Alex-ID

agm011070528

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

959.96

Å³

晶胞参数 a

10.6941

晶胞参数 b

10.6941

晶胞参数 c

12.3950

α 角

55.38

β 角

55.38

γ 角

71.16

组成

元素组成（原子分数）

组成信息

化学式

Li6Er6Bi(TeO8)3

12.00 · 15.0%

2.00 · 2.5%

6.00 · 7.5%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.0263

eV/atom

形成能

-2.6976

eV/atom

校正后总能量

-558.1335

原始总能量

-524.4236

电子结构

间接带隙

0.0000

直接带隙

0.0057

费米能级态密度

54.3238

总磁矩

2.1837

μB

其他信息

原型 ID

AB3C6D6E24_27_spg15

分解产物

Li3Er3(TeO6)2 Bi4O7 Er6TeO12 Li3BiO4 LiO8

计算时间

2024-07-21 18:32:24.904461

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: agm011070528).

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 agm011070528
data_agm011070528
_cell_length_a     10.69408
_cell_length_b     10.69408
_cell_length_c     12.39497
_cell_angle_alpha  55.37867
_cell_angle_beta   55.37867
_cell_angle_gamma  71.15828
_cell_volume       959.95879
_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 0.87614 0.37261 0.37447 1.00000
  Li2 Li 0.87510 0.12490 0.75000 1.00000
  Li3 Li 0.75469 0.75471 0.86951 1.00000
  Li4 Li 0.62557 0.37443 0.25000 1.00000
  Li5 Li 0.75471 0.75469 0.36951 1.00000
  Li6 Li 0.62739 0.12386 0.12553 1.00000
  Li7 Li 0.37261 0.87614 0.87447 1.00000
  Li8 Li 0.24531 0.24529 0.13049 1.00000
  Li9 Li 0.24529 0.24531 0.63049 1.00000
  Li10 Li 0.37443 0.62557 0.75000 1.00000
  Li11 Li 0.12490 0.87510 0.25000 1.00000
  Li12 Li 0.12386 0.62739 0.62553 1.00000
  Er1 Er 0.87520 0.12480 0.25000 1.00000
  Er2 Er 0.74857 0.75373 0.12205 1.00000
  Er3 Er 0.87788 0.37407 0.87133 1.00000
  Er4 Er 0.37216 0.62784 0.25000 1.00000
  Er5 Er 0.75373 0.74857 0.62205 1.00000
  Er6 Er 0.62593 0.12212 0.62867 1.00000
  Er7 Er 0.37407 0.87788 0.37133 1.00000
  Er8 Er 0.24627 0.25143 0.37795 1.00000
  Er9 Er 0.62784 0.37216 0.75000 1.00000
  Er10 Er 0.12212 0.62593 0.12867 1.00000
  Er11 Er 0.25143 0.24627 0.87795 1.00000
  Er12 Er 0.12480 0.87520 0.75000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
  Te4 Te 0.00000 0.50000 0.00000 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  Te6 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.90882 0.80080 0.16910 1.00000
  O2 O 0.97260 0.92056 0.40614 1.00000
  O3 O 0.88015 0.16998 0.41986 1.00000
  O4 O 0.92155 0.52716 0.17161 1.00000
  O5 O 0.92056 0.97260 0.90614 1.00000
  O6 O 0.90858 0.70060 0.92138 1.00000
  O7 O 0.82831 0.37746 0.09229 1.00000
  O8 O 0.58618 0.54387 0.27825 1.00000
  O9 O 0.62254 0.17169 0.40771 1.00000
  O10 O 0.70060 0.90858 0.42138 1.00000
  O11 O 0.83002 0.11985 0.08014 1.00000
  O12 O 0.67094 0.11831 0.80352 1.00000
  O13 O 0.97190 0.57939 0.62036 1.00000
  O14 O 0.80080 0.90882 0.66910 1.00000
  O15 O 0.59424 0.80321 0.02286 1.00000
  O16 O 0.72169 0.59413 0.86435 1.00000
  O17 O 0.68049 0.36467 0.53953 1.00000
  O18 O 0.88169 0.32906 0.69648 1.00000
  O19 O 0.59413 0.72169 0.36435 1.00000
  O20 O 0.45613 0.41382 0.22175 1.00000
  O21 O 0.47284 0.07845 0.32839 1.00000
  O22 O 0.63533 0.31951 0.96047 1.00000
  O23 O 0.80321 0.59424 0.52286 1.00000
  O24 O 0.42061 0.02810 0.87964 1.00000
  O25 O 0.19679 0.40576 0.47714 1.00000
  O26 O 0.57939 0.97190 0.12036 1.00000
  O27 O 0.36467 0.68049 0.03953 1.00000
  O28 O 0.52716 0.92155 0.67161 1.00000
  O29 O 0.54387 0.58618 0.77825 1.00000
  O30 O 0.40587 0.27831 0.63565 1.00000
  O31 O 0.11831 0.67094 0.30352 1.00000
  O32 O 0.31951 0.63533 0.46047 1.00000
  O33 O 0.27831 0.40587 0.13565 1.00000
  O34 O 0.40576 0.19679 0.97714 1.00000
  O35 O 0.19920 0.09118 0.33090 1.00000
  O36 O 0.02810 0.42061 0.37964 1.00000
  O37 O 0.32906 0.88169 0.19648 1.00000
  O38 O 0.16998 0.88015 0.91986 1.00000
  O39 O 0.29940 0.09142 0.57862 1.00000
  O40 O 0.37746 0.82831 0.59229 1.00000
  O41 O 0.41382 0.45613 0.72175 1.00000
  O42 O 0.17169 0.62254 0.90771 1.00000
  O43 O 0.09142 0.29940 0.07862 1.00000
  O44 O 0.07944 0.02740 0.09386 1.00000
  O45 O 0.07845 0.47284 0.82839 1.00000
  O46 O 0.11985 0.83002 0.58014 1.00000
  O47 O 0.02740 0.07944 0.59386 1.00000
  O48 O 0.09118 0.19920 0.83090 1.00000

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