KRb2NdBr6

Alexandria ALEX

Alex-ID: agm004936729 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KRb2NdBr6

Alex-ID

agm004936729

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

820.17

Å³

晶胞参数 a

8.1612

晶胞参数 b

8.6338

晶胞参数 c

11.6424

α 角

90.00

β 角

88.80

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KRb2NdBr6

2.00 · 10.0%

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-1.8364

eV/atom

校正后总能量

-72.4221

原始总能量

-72.4221

电子结构

间接带隙

4.4430

直接带隙

4.4676

费米能级态密度

0.0000

总磁矩

0.0002

μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

Rb2NdBr5 KBr

计算时间

2022-07-23 22:52:57.247123

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: agm004936729).

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 agm004936729
data_agm004936729
_cell_length_a     8.16121
_cell_length_b     8.63378
_cell_length_c     11.64242
_cell_angle_alpha  90.00000
_cell_angle_beta   88.80068
_cell_angle_gamma  90.00000
_cell_volume       820.16988
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.02807 0.92529 0.25537 1.00000
  Rb2 Rb 0.52807 0.57471 0.75537 1.00000
  Rb3 Rb 0.97193 0.07471 0.74463 1.00000
  Rb4 Rb 0.47193 0.42529 0.24463 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.28653 0.68421 0.05414 1.00000
  Br2 Br 0.78653 0.81579 0.55414 1.00000
  Br3 Br 0.71347 0.31579 0.94586 1.00000
  Br4 Br 0.21347 0.18421 0.44586 1.00000
  Br5 Br 0.32466 0.72054 0.43268 1.00000
  Br6 Br 0.82466 0.77946 0.93268 1.00000
  Br7 Br 0.67534 0.27946 0.56732 1.00000
  Br8 Br 0.17534 0.22054 0.06732 1.00000
  Br9 Br 0.87946 0.54484 0.23421 1.00000
  Br10 Br 0.37946 0.95516 0.73421 1.00000
  Br11 Br 0.12054 0.45516 0.76579 1.00000
  Br12 Br 0.62054 0.04484 0.26579 1.00000

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