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La23Cd4Ni7

Alexandria ALEX

Alex-ID: agm005255306 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
La23Cd4Ni7
Alex-ID
agm005255306
元素数
3
位点数
68
空间群
P6_3mc (#186)
晶系
hexagonal
体积
2,005.86
ų
晶胞参数 a
10.0737
Å
晶胞参数 b
10.0737
Å
晶胞参数 c
22.8240
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
La23Cd4Ni7
La
46.00 · 67.6%
Cd
8.00 · 11.8%
Ni
14.00 · 20.6%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.2518
eV/atom
校正后总能量
-332.1445
eV
原始总能量
-332.1445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
76.8028
总磁矩
0.0000
μB

其他信息

原型 ID

A4B7C23_0_spg186

分解产物

La3Ni4 La LaCd

计算时间

2023-03-27 16:53:16.735008

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: agm005255306).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005255306
data_agm005255306
_cell_length_a     10.07370
_cell_length_b     10.07370
_cell_length_c     22.82404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2005.86092
_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 0.20560 0.41119 0.71959 1.00000
  La2 La 0.20560 0.79440 0.71959 1.00000
  La3 La 0.79440 0.58881 0.21959 1.00000
  La4 La 0.58881 0.79440 0.71959 1.00000
  La5 La 0.79440 0.20560 0.21959 1.00000
  La6 La 0.41119 0.20560 0.21959 1.00000
  La7 La 0.79427 0.58854 0.94709 1.00000
  La8 La 0.79427 0.20573 0.94709 1.00000
  La9 La 0.20573 0.41146 0.44709 1.00000
  La10 La 0.41146 0.20573 0.94709 1.00000
  La11 La 0.20573 0.79427 0.44709 1.00000
  La12 La 0.58854 0.79427 0.44709 1.00000
  La13 La 0.21208 0.42417 0.99232 1.00000
  La14 La 0.21208 0.78792 0.99232 1.00000
  La15 La 0.78792 0.57583 0.49232 1.00000
  La16 La 0.57583 0.78792 0.99232 1.00000
  La17 La 0.78792 0.21208 0.49232 1.00000
  La18 La 0.42417 0.21208 0.49232 1.00000
  La19 La 0.87315 0.74630 0.63177 1.00000
  La20 La 0.87315 0.12685 0.63177 1.00000
  La21 La 0.12685 0.25370 0.13177 1.00000
  La22 La 0.25370 0.12685 0.63177 1.00000
  La23 La 0.12685 0.87315 0.13177 1.00000
  La24 La 0.74630 0.87315 0.13177 1.00000
  La25 La 0.45879 0.91757 0.85462 1.00000
  La26 La 0.45879 0.54121 0.85462 1.00000
  La27 La 0.54121 0.08243 0.35462 1.00000
  La28 La 0.08243 0.54121 0.85462 1.00000
  La29 La 0.54121 0.45879 0.35462 1.00000
  La30 La 0.91757 0.45879 0.35462 1.00000
  La31 La 0.00000 0.00000 0.99540 1.00000
  La32 La 0.00000 0.00000 0.49540 1.00000
  La33 La 0.46069 0.92139 0.58649 1.00000
  La34 La 0.46069 0.53931 0.58649 1.00000
  La35 La 0.53931 0.07861 0.08649 1.00000
  La36 La 0.07861 0.53931 0.58649 1.00000
  La37 La 0.53931 0.46069 0.08649 1.00000
  La38 La 0.92139 0.46069 0.08649 1.00000
  La39 La 0.79791 0.59581 0.78273 1.00000
  La40 La 0.79791 0.20209 0.78273 1.00000
  La41 La 0.20209 0.40419 0.28273 1.00000
  La42 La 0.40419 0.20209 0.78273 1.00000
  La43 La 0.20209 0.79791 0.28273 1.00000
  La44 La 0.59581 0.79791 0.28273 1.00000
  La45 La 0.66667 0.33333 0.64749 1.00000
  La46 La 0.33333 0.66667 0.14749 1.00000
  Cd1 Cd 0.00000 0.00000 0.74757 1.00000
  Cd2 Cd 0.00000 0.00000 0.24757 1.00000
  Cd3 Cd 0.10583 0.21165 0.86293 1.00000
  Cd4 Cd 0.10583 0.89417 0.86293 1.00000
  Cd5 Cd 0.89417 0.78835 0.36293 1.00000
  Cd6 Cd 0.78835 0.89417 0.86293 1.00000
  Cd7 Cd 0.89417 0.10583 0.36293 1.00000
  Cd8 Cd 0.21165 0.10583 0.36293 1.00000
  Ni1 Ni 0.51922 0.03844 0.71432 1.00000
  Ni2 Ni 0.51922 0.48078 0.71432 1.00000
  Ni3 Ni 0.48078 0.96156 0.21432 1.00000
  Ni4 Ni 0.96156 0.48078 0.71432 1.00000
  Ni5 Ni 0.48078 0.51922 0.21432 1.00000
  Ni6 Ni 0.03844 0.51922 0.21432 1.00000
  Ni7 Ni 0.66667 0.33333 0.86351 1.00000
  Ni8 Ni 0.33333 0.66667 0.36351 1.00000
  Ni9 Ni 0.14353 0.28707 0.56238 1.00000
  Ni10 Ni 0.14353 0.85647 0.56238 1.00000
  Ni11 Ni 0.85647 0.71293 0.06238 1.00000
  Ni12 Ni 0.71293 0.85647 0.56238 1.00000
  Ni13 Ni 0.85647 0.14353 0.06238 1.00000
  Ni14 Ni 0.28707 0.14353 0.06238 1.00000
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