Na4La2Br9

Alexandria ALEX

Alex-ID: agm005640163 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Na4La2Br9

Alex-ID

agm005640163

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

1,025.16

Å³

晶胞参数 a

7.6197

晶胞参数 b

7.6213

晶胞参数 c

20.3718

α 角

90.03

β 角

90.02

γ 角

60.06

组成

元素组成（原子分数）

组成信息

化学式

Na4La2Br9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-1.7315

eV/atom

校正后总能量

-112.3185

原始总能量

-112.3185

电子结构

间接带隙

0.6833

直接带隙

0.6954

费米能级态密度

-1.1805

总磁矩

2.0009

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

La2Br5 NaBr

计算时间

2023-06-17 01:05:38.099528

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: agm005640163).

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 agm005640163
data_agm005640163
_cell_length_a     7.61973
_cell_length_b     7.62127
_cell_length_c     20.37180
_cell_angle_alpha  90.03435
_cell_angle_beta   90.02462
_cell_angle_gamma  60.06059
_cell_volume       1025.16001
_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
  Na1 Na 0.33284 0.33353 0.98441 1.00000
  Na2 Na 0.33398 0.33377 0.48523 1.00000
  Na3 Na 0.66716 0.66647 0.01559 1.00000
  Na4 Na 0.33185 0.33430 0.17557 1.00000
  Na5 Na 0.66602 0.66623 0.51477 1.00000
  Na6 Na 0.66518 0.66703 0.32539 1.00000
  Na7 Na 0.33482 0.33297 0.67461 1.00000
  Na8 Na 0.66815 0.66570 0.82443 1.00000
  La1 La 0.99895 0.00179 0.34260 1.00000
  La2 La 0.99982 0.99883 0.15725 1.00000
  La3 La 0.00105 0.99821 0.65740 1.00000
  La4 La 0.00018 0.00117 0.84275 1.00000
  Br1 Br 0.00182 0.31546 0.74965 1.00000
  Br2 Br 0.31628 0.68334 0.75031 1.00000
  Br3 Br 0.68414 0.99983 0.75014 1.00000
  Br4 Br 0.99818 0.68454 0.25035 1.00000
  Br5 Br 0.68372 0.31666 0.24969 1.00000
  Br6 Br 0.31586 0.00017 0.24986 1.00000
  Br7 Br 0.67085 0.97721 0.41507 1.00000
  Br8 Br 0.97451 0.35380 0.41567 1.00000
  Br9 Br 0.35186 0.67286 0.41468 1.00000
  Br10 Br 0.64640 0.02535 0.08470 1.00000
  Br11 Br 0.32810 0.64584 0.08512 1.00000
  Br12 Br 0.02539 0.32624 0.08473 1.00000
  Br13 Br 0.32915 0.02279 0.58493 1.00000
  Br14 Br 0.02549 0.64620 0.58433 1.00000
  Br15 Br 0.64814 0.32714 0.58532 1.00000
  Br16 Br 0.35360 0.97465 0.91530 1.00000
  Br17 Br 0.67190 0.35416 0.91488 1.00000
  Br18 Br 0.97461 0.67376 0.91527 1.00000

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