Nd6Bi3H

Alexandria ALEX

Alex-ID: agm003575673 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Nd6Bi3H

Alex-ID

agm003575673

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

620.32

Å³

晶胞参数 a

6.4495

晶胞参数 b

9.9757

晶胞参数 c

9.9757

α 角

104.88

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd6Bi3H

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.2026

eV/atom

形成能

-0.5254

eV/atom

校正后总能量

-97.5419

原始总能量

-97.5419

电子结构

间接带隙

0.0000

直接带隙

0.0083

费米能级态密度

15.8186

总磁矩

-0.0003

μB

其他信息

原型 ID

AB3C6_356_spg36

分解产物

Nd5Bi3 Nd NdH2

计算时间

2022-03-29 09:02:18.939414

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: agm003575673).

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 agm003575673
data_agm003575673
_cell_length_a     6.44954
_cell_length_b     9.97575
_cell_length_c     9.97575
_cell_angle_alpha  104.87628
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.31701
_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 0.16007 0.74105 0.64446 1.00000
  Nd2 Nd 0.66007 0.64446 0.74105 1.00000
  Nd3 Nd 0.22708 0.45497 0.90628 1.00000
  Nd4 Nd 0.72708 0.90628 0.45497 1.00000
  Nd5 Nd 0.00817 0.08246 0.91754 1.00000
  Nd6 Nd 0.75129 0.27921 0.72079 1.00000
  Nd7 Nd 0.25129 0.72079 0.27921 1.00000
  Nd8 Nd 0.50817 0.91754 0.08246 1.00000
  Nd9 Nd 0.22708 0.09372 0.54503 1.00000
  Nd10 Nd 0.72708 0.54503 0.09372 1.00000
  Nd11 Nd 0.16007 0.35554 0.25895 1.00000
  Nd12 Nd 0.66007 0.25895 0.35554 1.00000
  Bi1 Bi 0.52020 0.96715 0.75899 1.00000
  Bi2 Bi 0.02020 0.75899 0.96715 1.00000
  Bi3 Bi 0.32251 0.41460 0.58540 1.00000
  Bi4 Bi 0.82251 0.58540 0.41460 1.00000
  Bi5 Bi 0.02020 0.03285 0.24101 1.00000
  Bi6 Bi 0.52020 0.24101 0.03285 1.00000
  H1 H 0.08867 0.22509 0.77491 1.00000
  H2 H 0.58867 0.77491 0.22509 1.00000

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