Cs2NdBO4

Alexandria ALEX

Alex-ID: agm004767916 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2NdBO4

Alex-ID

agm004767916

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

397.23

Å³

晶胞参数 a

5.3256

晶胞参数 b

6.5395

晶胞参数 c

12.7688

α 角

85.13

β 角

77.96

γ 角

65.97

组成

元素组成（原子分数）

组成信息

化学式

Cs2NdBO4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.4426

eV/atom

形成能

-2.3485

eV/atom

校正后总能量

-103.5662

原始总能量

-97.9479

电子结构

间接带隙

1.7858

直接带隙

1.7858

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

Cs3Nd2(BO3)3 Cs3BO3 Nd2O3

计算时间

2022-07-17 22:36:54.409515

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: agm004767916).

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 agm004767916
data_agm004767916
_cell_length_a     5.32564
_cell_length_b     6.53948
_cell_length_c     12.76883
_cell_angle_alpha  85.12881
_cell_angle_beta   77.96315
_cell_angle_gamma  65.97148
_cell_volume       397.23283
_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 0.17997 0.00000 0.64006 1.00000
  Cs2 Cs 0.82003 1.00000 0.35994 1.00000
  Cs3 Cs 0.57003 0.50000 0.85994 1.00000
  Cs4 Cs 0.92997 0.50000 0.14006 1.00000
  Nd1 Nd 0.75000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  B1 B 0.25000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  O1 O 0.38088 0.84604 0.07087 1.00000
  O2 O 0.29780 0.15396 0.92913 1.00000
  O3 O 0.77308 0.84604 0.92913 1.00000
  O4 O 0.54825 0.15396 0.07087 1.00000
  O5 O 0.36912 0.65396 0.42913 1.00000
  O6 O 0.45220 0.34604 0.57087 1.00000
  O7 O 0.97692 0.65396 0.57087 1.00000
  O8 O 0.20175 0.34604 0.42913 1.00000

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