KSm9Ta(Br5N2)3

Alexandria ALEX

Alex-ID: agm010852053 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

KSm9Ta(Br5N2)3

Alex-ID

agm010852053

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

1,745.47

Å³

晶胞参数 a

12.1935

晶胞参数 b

13.5524

晶胞参数 c

12.1953

α 角

90.00

β 角

119.99

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KSm9Ta(Br5N2)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

30.00 · 46.9%

12.00 · 18.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8529

eV/atom

校正后总能量

-375.0582

原始总能量

-375.0582

电子结构

间接带隙

2.4559

直接带隙

2.4559

费米能级态密度

0.0000

总磁矩

-0.0010

μB

其他信息

原型 ID

ABC6D9E15_0_spg176

分解产物

Sm(TaN2)2 K2SmBr5 Sm2Br3N KBrN4 SmBr3

计算时间

2025-01-05 05:00:14.239900

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: agm010852053).

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 agm010852053
data_agm010852053
_cell_length_a     12.19350
_cell_length_b     13.55237
_cell_length_c     12.19528
_cell_angle_alpha  90.00000
_cell_angle_beta   119.98917
_cell_angle_gamma  90.00000
_cell_volume       1745.47341
_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 0.99999 0.50000 0.99985 1.00000
  K2 K 0.99995 0.00000 0.99995 1.00000
  Sm1 Sm 0.44063 0.50000 0.02575 1.00000
  Sm2 Sm 0.46166 0.31444 0.27729 1.00000
  Sm3 Sm 0.27730 0.81443 0.81563 1.00000
  Sm4 Sm 0.72264 0.68556 0.18419 1.00000
  Sm5 Sm 0.53822 0.18559 0.72242 1.00000
  Sm6 Sm 0.97420 0.50000 0.41466 1.00000
  Sm7 Sm 0.18417 0.18557 0.46160 1.00000
  Sm8 Sm 0.18417 0.81443 0.46160 1.00000
  Sm9 Sm 0.72264 0.31444 0.18419 1.00000
  Sm10 Sm 0.53822 0.81441 0.72242 1.00000
  Sm11 Sm 0.81569 0.68556 0.53818 1.00000
  Sm12 Sm 0.27730 0.18557 0.81563 1.00000
  Sm13 Sm 0.58517 0.50000 0.55926 1.00000
  Sm14 Sm 0.41465 0.00000 0.44045 1.00000
  Sm15 Sm 0.81569 0.31444 0.53818 1.00000
  Sm16 Sm 0.55936 0.00000 0.97397 1.00000
  Sm17 Sm 0.02576 0.00000 0.58526 1.00000
  Sm18 Sm 0.46166 0.68556 0.27729 1.00000
  Ta1 Ta 0.66666 0.50000 0.33322 1.00000
  Ta2 Ta 0.33324 0.00000 0.66656 1.00000
  Br1 Br 0.47572 0.34411 0.86354 1.00000
  Br2 Br 0.26217 0.00000 0.93979 1.00000
  Br3 Br 0.52421 0.84408 0.13622 1.00000
  Br4 Br 0.25438 0.84596 0.23910 1.00000
  Br5 Br 0.06027 0.00000 0.32229 1.00000
  Br6 Br 0.23921 0.34604 0.98475 1.00000
  Br7 Br 0.76074 0.15410 0.01497 1.00000
  Br8 Br 0.86386 0.84408 0.38780 1.00000
  Br9 Br 0.32237 0.50000 0.26212 1.00000
  Br10 Br 0.93962 0.50000 0.67749 1.00000
  Br11 Br 0.52421 0.15592 0.13622 1.00000
  Br12 Br 0.76074 0.84590 0.01497 1.00000
  Br13 Br 0.13612 0.34409 0.61206 1.00000
  Br14 Br 0.67750 0.00000 0.73772 1.00000
  Br15 Br 0.47572 0.65589 0.86354 1.00000
  Br16 Br 0.73769 0.50000 0.06003 1.00000
  Br17 Br 0.74547 0.34601 0.76063 1.00000
  Br18 Br 0.23921 0.65396 0.98475 1.00000
  Br19 Br 0.98470 0.84599 0.74556 1.00000
  Br20 Br 0.61211 0.84409 0.47577 1.00000
  Br21 Br 0.86386 0.15592 0.38780 1.00000
  Br22 Br 0.01519 0.34604 0.25428 1.00000
  Br23 Br 0.74547 0.65399 0.76063 1.00000
  Br24 Br 0.13612 0.65591 0.61206 1.00000
  Br25 Br 0.38775 0.34409 0.52402 1.00000
  Br26 Br 0.25438 0.15404 0.23910 1.00000
  Br27 Br 0.98470 0.15401 0.74556 1.00000
  Br28 Br 0.38775 0.65591 0.52402 1.00000
  Br29 Br 0.01519 0.65396 0.25428 1.00000
  Br30 Br 0.61211 0.15591 0.47577 1.00000
  N1 N 0.18622 0.10268 0.62682 1.00000
  N2 N 0.18622 0.89732 0.62682 1.00000
  N3 N 0.37302 0.10269 0.55930 1.00000
  N4 N 0.55944 0.60270 0.18621 1.00000
  N5 N 0.62684 0.60269 0.44044 1.00000
  N6 N 0.62684 0.39731 0.44044 1.00000
  N7 N 0.44049 0.10270 0.81356 1.00000
  N8 N 0.81371 0.60269 0.37300 1.00000
  N9 N 0.55944 0.39730 0.18621 1.00000
  N10 N 0.44049 0.89730 0.81356 1.00000
  N11 N 0.81371 0.39731 0.37300 1.00000
  N12 N 0.37302 0.89731 0.55930 1.00000

获取直接链接