La2Tc12B7

Alexandria ALEX

Alex-ID: agm005672932 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

La2Tc12B7

Alex-ID

agm005672932

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

278.57

Å³

晶胞参数 a

3.0829

晶胞参数 b

10.2147

晶胞参数 c

10.2147

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La2Tc12B7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.2446

eV/atom

形成能

-0.0792

eV/atom

校正后总能量

-182.6515

原始总能量

-182.6515

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.0287

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

La(TcB)4 Tc7B3 La4Tc

计算时间

2023-06-21 06:46:48.903822

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: agm005672932).

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 agm005672932
data_agm005672932
_cell_length_a     3.08287
_cell_length_b     10.21470
_cell_length_c     10.21473
_cell_angle_alpha  120.00049
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99999
_cell_volume       278.57103
_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 0.24878 0.33333 0.66667 1.00000
  La2 La 0.75122 0.66666 0.33333 1.00000
  Tc1 Tc 0.25114 0.62078 0.05010 1.00000
  Tc2 Tc 0.25114 0.42932 0.37922 1.00000
  Tc3 Tc 0.25114 0.94990 0.57068 1.00000
  Tc4 Tc 0.74886 0.37922 0.94990 1.00000
  Tc5 Tc 0.74886 0.57068 0.62078 1.00000
  Tc6 Tc 0.74886 0.05010 0.42932 1.00000
  Tc7 Tc 0.25762 0.11411 0.24909 1.00000
  Tc8 Tc 0.25762 0.13498 0.88589 1.00000
  Tc9 Tc 0.25762 0.75091 0.86502 1.00000
  Tc10 Tc 0.74238 0.88589 0.75091 1.00000
  Tc11 Tc 0.74238 0.86502 0.11411 1.00000
  Tc12 Tc 0.74238 0.24909 0.13498 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.25175 0.88608 0.29123 1.00000
  B3 B 0.25175 0.40514 0.11391 1.00000
  B4 B 0.25175 0.70877 0.59485 1.00000
  B5 B 0.74825 0.11392 0.70877 1.00000
  B6 B 0.74825 0.59486 0.88609 1.00000
  B7 B 0.74825 0.29123 0.40515 1.00000

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