La11(MnC6)3

Alexandria ALEX

Alex-ID: agm005269103 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

La11(MnC6)3

Alex-ID

agm005269103

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

1,071.88

Å³

晶胞参数 a

10.2886

晶胞参数 b

10.2886

晶胞参数 c

10.2886

α 角

95.68

β 角

95.68

γ 角

95.68

组成

元素组成（原子分数）

组成信息

化学式

La11(MnC6)3

22.00 · 34.4%

6.00 · 9.4%

36.00 · 56.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2771

eV/atom

校正后总能量

-513.2172

原始总能量

-513.2172

电子结构

间接带隙

0.3563

直接带隙

0.4875

费米能级态密度

0.6200

总磁矩

0.0000

μB

其他信息

原型 ID

A3B11C18_2_spg148

分解产物

La11(MnC6)3

计算时间

2023-01-01 22:41:51.569680

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: agm005269103).

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 agm005269103
data_agm005269103
_cell_length_a     10.28856
_cell_length_b     10.28856
_cell_length_c     10.28856
_cell_angle_alpha  95.68236
_cell_angle_beta   95.68236
_cell_angle_gamma  95.68236
_cell_volume       1071.88102
_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 0.16370 0.82655 0.76767 1.00000
  La2 La 0.76767 0.16370 0.82655 1.00000
  La3 La 0.82655 0.76767 0.16370 1.00000
  La4 La 0.83630 0.17345 0.23233 1.00000
  La5 La 0.23233 0.83630 0.17345 1.00000
  La6 La 0.17345 0.23233 0.83630 1.00000
  La7 La 0.82269 0.49690 0.42338 1.00000
  La8 La 0.42338 0.82269 0.49690 1.00000
  La9 La 0.49690 0.42338 0.82269 1.00000
  La10 La 0.17731 0.50310 0.57662 1.00000
  La11 La 0.57662 0.17731 0.50310 1.00000
  La12 La 0.50310 0.57662 0.17731 1.00000
  La13 La 0.84121 0.90261 0.50942 1.00000
  La14 La 0.50942 0.84121 0.90261 1.00000
  La15 La 0.90261 0.50942 0.84121 1.00000
  La16 La 0.15879 0.09739 0.49058 1.00000
  La17 La 0.49058 0.15879 0.09739 1.00000
  La18 La 0.09739 0.49058 0.15879 1.00000
  La19 La 0.86479 0.86479 0.86479 1.00000
  La20 La 0.13521 0.13521 0.13521 1.00000
  La21 La 0.63846 0.63846 0.63846 1.00000
  La22 La 0.36154 0.36154 0.36154 1.00000
  Mn1 Mn 0.92142 0.25386 0.57403 1.00000
  Mn2 Mn 0.57403 0.92142 0.25386 1.00000
  Mn3 Mn 0.25386 0.57403 0.92142 1.00000
  Mn4 Mn 0.07858 0.74614 0.42597 1.00000
  Mn5 Mn 0.42597 0.07858 0.74614 1.00000
  Mn6 Mn 0.74614 0.42597 0.07858 1.00000
  C1 C 0.33781 0.62898 0.78814 1.00000
  C2 C 0.78814 0.33781 0.62898 1.00000
  C3 C 0.62898 0.78814 0.33781 1.00000
  C4 C 0.66219 0.37102 0.21186 1.00000
  C5 C 0.21186 0.66219 0.37102 1.00000
  C6 C 0.37102 0.21186 0.66219 1.00000
  C7 C 0.98869 0.70311 0.56051 1.00000
  C8 C 0.56051 0.98869 0.70311 1.00000
  C9 C 0.70311 0.56051 0.98869 1.00000
  C10 C 0.01131 0.29689 0.43949 1.00000
  C11 C 0.43949 0.01131 0.29689 1.00000
  C12 C 0.29689 0.43949 0.01131 1.00000
  C13 C 0.96539 0.11988 0.66360 1.00000
  C14 C 0.66360 0.96539 0.11988 1.00000
  C15 C 0.11988 0.66360 0.96539 1.00000
  C16 C 0.03461 0.88012 0.33640 1.00000
  C17 C 0.33640 0.03461 0.88012 1.00000
  C18 C 0.88012 0.33640 0.03461 1.00000
  C19 C 0.91062 0.68515 0.65746 1.00000
  C20 C 0.65746 0.91062 0.68515 1.00000
  C21 C 0.68515 0.65746 0.91062 1.00000
  C22 C 0.08938 0.31485 0.34254 1.00000
  C23 C 0.34254 0.08938 0.31485 1.00000
  C24 C 0.31485 0.34254 0.08938 1.00000
  C25 C 0.67040 0.68698 0.39718 1.00000
  C26 C 0.39718 0.67040 0.68698 1.00000
  C27 C 0.68698 0.39718 0.67040 1.00000
  C28 C 0.32960 0.31302 0.60282 1.00000
  C29 C 0.60282 0.32960 0.31302 1.00000
  C30 C 0.31302 0.60282 0.32960 1.00000
  C31 C 0.99985 0.01967 0.72909 1.00000
  C32 C 0.72909 0.99985 0.01967 1.00000
  C33 C 0.01967 0.72909 0.99985 1.00000
  C34 C 0.00015 0.98033 0.27091 1.00000
  C35 C 0.27091 0.00015 0.98033 1.00000
  C36 C 0.98033 0.27091 0.00015 1.00000

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