NdAl(BO3)2

Alexandria ALEX

Alex-ID: agm056242528 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

NdAl(BO3)2

Alex-ID

agm056242528

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

105.34

Å³

晶胞参数 a

5.9560

晶胞参数 b

5.9560

晶胞参数 c

5.9560

α 角

47.57

β 角

47.57

γ 角

47.57

组成

元素组成（原子分数）

组成信息

化学式

NdAl(BO3)2

1.00 · 10.0%

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0265

eV/atom

形成能

-3.2971

eV/atom

校正后总能量

-84.5928

原始总能量

-80.3790

电子结构

间接带隙

5.2527

直接带隙

5.3228

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_224_spg148

分解产物

Al5BO9 Nd(BO2)3 NdBO3

计算时间

2024-10-28 12:08:40

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: agm056242528).

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 agm056242528
data_agm056242528
_cell_length_a     5.95604
_cell_length_b     5.95604
_cell_length_c     5.95604
_cell_angle_alpha  47.56728
_cell_angle_beta   47.56728
_cell_angle_gamma  47.56728
_cell_volume       105.34351
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  B1 B 0.23507 0.23507 0.23507 1.00000
  B2 B 0.76493 0.76493 0.76493 1.00000
  O1 O 0.49513 0.92719 0.29427 1.00000
  O2 O 0.29427 0.49513 0.92719 1.00000
  O3 O 0.92719 0.29427 0.49513 1.00000
  O4 O 0.70573 0.50487 0.07281 1.00000
  O5 O 0.07281 0.70573 0.50487 1.00000
  O6 O 0.50487 0.07281 0.70573 1.00000

获取直接链接