Nd4B2Br5

Alexandria ALEX

Alex-ID: agm005662452 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Nd4B2Br5

Alex-ID

agm005662452

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

325.66

Å³

晶胞参数 a

4.0465

晶胞参数 b

8.2608

晶胞参数 c

10.7735

α 角

112.54

β 角

100.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd4B2Br5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.0847

eV/atom

形成能

-1.2535

eV/atom

校正后总能量

-54.5977

原始总能量

-54.5977

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4264

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_397_spg12

分解产物

Nd10B2Br15 Nd4BBr5 NdB4

计算时间

2023-06-21 10:29:19.734328

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: agm005662452).

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 agm005662452
data_agm005662452
_cell_length_a     4.04654
_cell_length_b     8.26075
_cell_length_c     10.77347
_cell_angle_alpha  112.54345
_cell_angle_beta   100.82449
_cell_angle_gamma  90.00000
_cell_volume       325.66344
_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 1.00000 0.29335 1.00000 1.00000
  Nd2 Nd 0.66335 0.66335 0.32671 1.00000
  Nd3 Nd 0.00000 0.70665 0.00000 1.00000
  Nd4 Nd 0.33665 0.33665 0.67329 1.00000
  B1 B 0.45960 0.45960 0.91921 1.00000
  B2 B 0.54040 0.54040 0.08079 1.00000
  Br1 Br 0.83551 0.07095 0.67102 1.00000
  Br2 Br 0.83551 0.60007 0.67102 1.00000
  Br3 Br 0.16449 0.39993 0.32898 1.00000
  Br4 Br 0.16449 0.92905 0.32898 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000

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