CsLa9Hf(N2Cl5)3

Alexandria ALEX

Alex-ID: agm010852002 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

CsLa9Hf(N2Cl5)3

Alex-ID

agm010852002

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

1,688.86

Å³

晶胞参数 a

11.8787

晶胞参数 b

11.8787

晶胞参数 c

13.8204

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

CsLa9Hf(N2Cl5)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

12.00 · 18.8%

30.00 · 46.9%

能量与稳定性

凸包上方能量

0.0236

eV/atom

形成能

-2.4794

eV/atom

校正后总能量

-402.0396

原始总能量

-402.0396

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.7548

总磁矩

2.3447

μB

其他信息

原型 ID

ABC6D9E15_0_spg176

分解产物

CsNCl Hf3N4 La2NCl3 Cs2LaCl5

计算时间

2024-12-11 14:04:00.625643

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: agm010852002).

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 agm010852002
data_agm010852002
_cell_length_a     11.87875
_cell_length_b     11.87875
_cell_length_c     13.82043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1688.85965
_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
  Cs1 Cs 0.00000 0.00000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.75000 1.00000
  La1 La 0.98805 0.42349 0.25000 1.00000
  La2 La 0.72507 0.17413 0.06238 1.00000
  La3 La 0.17413 0.44906 0.56238 1.00000
  La4 La 0.82587 0.55094 0.43762 1.00000
  La5 La 0.27493 0.82587 0.93762 1.00000
  La6 La 0.57651 0.56456 0.25000 1.00000
  La7 La 0.55094 0.72507 0.93762 1.00000
  La8 La 0.55094 0.72507 0.56238 1.00000
  La9 La 0.82587 0.55094 0.06238 1.00000
  La10 La 0.27493 0.82587 0.56238 1.00000
  La11 La 0.44906 0.27493 0.43762 1.00000
  La12 La 0.17413 0.44906 0.93762 1.00000
  La13 La 0.43544 0.01195 0.25000 1.00000
  La14 La 0.56456 0.98805 0.75000 1.00000
  La15 La 0.44906 0.27493 0.06238 1.00000
  La16 La 0.01195 0.57651 0.75000 1.00000
  La17 La 0.42349 0.43544 0.75000 1.00000
  La18 La 0.72507 0.17413 0.43762 1.00000
  Hf1 Hf 0.66667 0.33333 0.25000 1.00000
  Hf2 Hf 0.33333 0.66667 0.75000 1.00000
  N1 N 0.37432 0.55335 0.85436 1.00000
  N2 N 0.37432 0.55335 0.64564 1.00000
  N3 N 0.44665 0.82097 0.85436 1.00000
  N4 N 0.82097 0.37432 0.35436 1.00000
  N5 N 0.55335 0.17903 0.35436 1.00000
  N6 N 0.55335 0.17903 0.14564 1.00000
  N7 N 0.17903 0.62568 0.85436 1.00000
  N8 N 0.62568 0.44665 0.35436 1.00000
  N9 N 0.82097 0.37432 0.14564 1.00000
  N10 N 0.17903 0.62568 0.64564 1.00000
  N11 N 0.62568 0.44665 0.14564 1.00000
  N12 N 0.44665 0.82097 0.64564 1.00000
  Cl1 Cl 0.13466 0.61473 0.08805 1.00000
  Cl2 Cl 0.05804 0.32960 0.75000 1.00000
  Cl3 Cl 0.86534 0.38527 0.58805 1.00000
  Cl4 Cl 0.75975 0.01225 0.59817 1.00000
  Cl5 Cl 0.67040 0.72844 0.75000 1.00000
  Cl6 Cl 0.01225 0.25251 0.09817 1.00000
  Cl7 Cl 0.98775 0.74749 0.90183 1.00000
  Cl8 Cl 0.61473 0.48008 0.58805 1.00000
  Cl9 Cl 0.72844 0.05804 0.25000 1.00000
  Cl10 Cl 0.32960 0.27156 0.25000 1.00000
  Cl11 Cl 0.86534 0.38527 0.91195 1.00000
  Cl12 Cl 0.98775 0.74749 0.59817 1.00000
  Cl13 Cl 0.38527 0.51992 0.08805 1.00000
  Cl14 Cl 0.27156 0.94196 0.75000 1.00000
  Cl15 Cl 0.13466 0.61473 0.41195 1.00000
  Cl16 Cl 0.94196 0.67040 0.25000 1.00000
  Cl17 Cl 0.24025 0.98775 0.09817 1.00000
  Cl18 Cl 0.01225 0.25251 0.40183 1.00000
  Cl19 Cl 0.25251 0.24025 0.59817 1.00000
  Cl20 Cl 0.51992 0.13466 0.58805 1.00000
  Cl21 Cl 0.61473 0.48008 0.91195 1.00000
  Cl22 Cl 0.74749 0.75975 0.09817 1.00000
  Cl23 Cl 0.24025 0.98775 0.40183 1.00000
  Cl24 Cl 0.38527 0.51992 0.41195 1.00000
  Cl25 Cl 0.48008 0.86534 0.08805 1.00000
  Cl26 Cl 0.75975 0.01225 0.90183 1.00000
  Cl27 Cl 0.25251 0.24025 0.90183 1.00000
  Cl28 Cl 0.48008 0.86534 0.41195 1.00000
  Cl29 Cl 0.74749 0.75975 0.40183 1.00000
  Cl30 Cl 0.51992 0.13466 0.91195 1.00000

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