La4Ni12B7

Alexandria ALEX

Alex-ID: agm005285950 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

La4Ni12B7

Alex-ID

agm005285950

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

304.58

Å³

晶胞参数 a

5.2457

晶胞参数 b

6.1163

晶胞参数 c

10.5083

α 角

90.02

β 角

90.00

γ 角

115.39

组成

元素组成（原子分数）

组成信息

化学式

La4Ni12B7

4.00 · 17.4%

12.00 · 52.2%

7.00 · 30.4%

能量与稳定性

凸包上方能量

0.1029

eV/atom

形成能

-0.3530

eV/atom

校正后总能量

-143.9767

原始总能量

-143.9767

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.4166

总磁矩

0.0000

μB

其他信息

原型 ID

A4B7C12_5_spg8

分解产物

LaNi3B La(Ni2B)6 La2NiB10

计算时间

2024-10-04 00:37:23

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: agm005285950).

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 agm005285950
data_agm005285950
_cell_length_a     5.24566
_cell_length_b     6.11632
_cell_length_c     10.50835
_cell_angle_alpha  90.01904
_cell_angle_beta   90.00000
_cell_angle_gamma  115.39305
_cell_volume       304.57812
_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 0.33502 0.67003 0.07770 1.00000
  La2 La 0.85117 0.70234 0.59683 1.00000
  La3 La 0.14904 0.29808 0.39944 1.00000
  La4 La 0.68819 0.37637 0.88231 1.00000
  Ni1 Ni 0.83176 0.16796 0.13839 1.00000
  Ni2 Ni 0.35026 0.22178 0.65706 1.00000
  Ni3 Ni 0.16607 0.80394 0.35032 1.00000
  Ni4 Ni 0.71368 0.91890 0.83494 1.00000
  Ni5 Ni 0.33620 0.16796 0.13839 1.00000
  Ni6 Ni 0.87151 0.22178 0.65706 1.00000
  Ni7 Ni 0.63787 0.80394 0.35032 1.00000
  Ni8 Ni 0.20522 0.91890 0.83494 1.00000
  Ni9 Ni 0.71622 0.43244 0.30799 1.00000
  Ni10 Ni 0.29369 0.58738 0.71069 1.00000
  Ni11 Ni 0.90819 0.81638 0.03463 1.00000
  Ni12 Ni 0.55124 0.10248 0.48080 1.00000
  B1 B 0.53584 0.07168 0.28818 1.00000
  B2 B 0.11433 0.22867 0.80795 1.00000
  B3 B 0.88098 0.76195 0.21638 1.00000
  B4 B 0.47205 0.94410 0.67014 1.00000
  B5 B 0.07397 0.14794 0.96585 1.00000
  B6 B 0.73765 0.47531 0.12778 1.00000
  B7 B 0.38255 0.76510 0.52461 1.00000

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