Li4Dy2Br9

Alexandria ALEX

Alex-ID: agm005640108 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Li4Dy2Br9

Alex-ID

agm005640108

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

815.39

Å³

晶胞参数 a

7.0346

晶胞参数 b

7.0353

晶胞参数 c

19.0248

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Li4Dy2Br9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0659

eV/atom

形成能

-1.5988

eV/atom

校正后总能量

-111.8017

原始总能量

-111.8017

电子结构

间接带隙

0.7109

直接带隙

0.7432

费米能级态密度

-0.4134

总磁矩

2.0001

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

DyBr3 Dy LiBr

计算时间

2023-06-15 10:57:24.703809

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: agm005640108).

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 agm005640108
data_agm005640108
_cell_length_a     7.03462
_cell_length_b     7.03533
_cell_length_c     19.02483
_cell_angle_alpha  89.99944
_cell_angle_beta   89.99917
_cell_angle_gamma  59.99721
_cell_volume       815.38801
_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
  Li1 Li 0.33359 0.33314 0.98385 1.00000
  Li2 Li 0.33313 0.33342 0.48394 1.00000
  Li3 Li 0.66641 0.66686 0.01615 1.00000
  Li4 Li 0.33297 0.33359 0.16462 1.00000
  Li5 Li 0.66687 0.66658 0.51606 1.00000
  Li6 Li 0.66626 0.66693 0.33539 1.00000
  Li7 Li 0.33374 0.33307 0.66461 1.00000
  Li8 Li 0.66703 0.66641 0.83538 1.00000
  Dy1 Dy 0.99966 0.00015 0.34000 1.00000
  Dy2 Dy 0.99962 0.00030 0.15998 1.00000
  Dy3 Dy 0.00034 0.99985 0.66000 1.00000
  Dy4 Dy 0.00038 0.99970 0.84002 1.00000
  Br1 Br 0.00045 0.33076 0.75001 1.00000
  Br2 Br 0.33144 0.66874 0.74999 1.00000
  Br3 Br 0.66929 0.99974 0.75000 1.00000
  Br4 Br 0.99955 0.66924 0.24999 1.00000
  Br5 Br 0.66856 0.33126 0.25001 1.00000
  Br6 Br 0.33071 0.00026 0.25000 1.00000
  Br7 Br 0.66363 0.98114 0.41663 1.00000
  Br8 Br 0.98061 0.35532 0.41661 1.00000
  Br9 Br 0.35484 0.66405 0.41660 1.00000
  Br10 Br 0.64461 0.01925 0.08335 1.00000
  Br11 Br 0.33574 0.64511 0.08339 1.00000
  Br12 Br 0.01870 0.33635 0.08339 1.00000
  Br13 Br 0.33637 0.01886 0.58337 1.00000
  Br14 Br 0.01939 0.64468 0.58339 1.00000
  Br15 Br 0.64516 0.33595 0.58340 1.00000
  Br16 Br 0.35539 0.98075 0.91665 1.00000
  Br17 Br 0.66426 0.35489 0.91661 1.00000
  Br18 Br 0.98130 0.66365 0.91661 1.00000

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