Nd3Sc(BO3)4

Alexandria ALEX

Alex-ID: agm011673045 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd3Sc(BO3)4

Alex-ID

agm011673045

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

253.54

Å³

晶胞参数 a

5.0517

晶胞参数 b

6.4159

晶胞参数 c

8.2013

α 角

72.52

β 角

89.81

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Nd3Sc(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0465

eV/atom

形成能

-3.4216

eV/atom

校正后总能量

-175.2882

原始总能量

-166.8607

电子结构

间接带隙

4.2573

直接带隙

4.2785

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D12_60_spg2

分解产物

NdSc3(BO3)4 NdBO3

计算时间

2024-04-21 08:36:24.490646

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: agm011673045).

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 agm011673045
data_agm011673045
_cell_length_a     5.05168
_cell_length_b     6.41588
_cell_length_c     8.20134
_cell_angle_alpha  72.52354
_cell_angle_beta   89.81056
_cell_angle_gamma  89.99485
_cell_volume       253.54231
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50143 0.00312 0.76506 1.00000
  B2 B 0.99923 0.51171 0.24257 1.00000
  B3 B 0.49857 0.99688 0.23494 1.00000
  B4 B 0.00077 0.48829 0.75743 1.00000
  O1 O 0.22522 0.99874 0.77321 1.00000
  O2 O 0.72690 0.49516 0.25003 1.00000
  O3 O 0.14433 0.36843 0.37205 1.00000
  O4 O 0.65762 0.87742 0.89745 1.00000
  O5 O 0.62298 0.12921 0.61544 1.00000
  O6 O 0.12559 0.66354 0.10816 1.00000
  O7 O 0.77478 0.00126 0.22679 1.00000
  O8 O 0.27310 0.50484 0.74997 1.00000
  O9 O 0.85567 0.63157 0.62795 1.00000
  O10 O 0.34238 0.12258 0.10255 1.00000
  O11 O 0.37702 0.87079 0.38456 1.00000
  O12 O 0.87441 0.33646 0.89184 1.00000

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