K9TmAs4BrO16

Alexandria ALEX

Alex-ID: agm010820337 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K9TmAs4BrO16

Alex-ID

agm010820337

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

603.81

Å³

晶胞参数 a

5.9121

晶胞参数 b

10.3502

晶胞参数 c

10.4389

α 角

109.02

β 角

90.86

γ 角

89.82

组成

元素组成（原子分数）

组成信息

化学式

K9TmAs4BrO16

9.00 · 29.0%

1.00 · 3.2%

4.00 · 12.9%

1.00 · 3.2%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0212

eV/atom

形成能

-2.1654

eV/atom

校正后总能量

-181.1216

原始总能量

-169.8849

电子结构

间接带隙

0.0142

直接带隙

0.0183

费米能级态密度

29.8693

总磁矩

1.3898

μB

其他信息

原型 ID

ABC4D9E16_0_spg1

分解产物

K4As2O7 K3Tm(AsO4)2 K4BrO12 K3AsO4 KBr

计算时间

2024-10-31 09:50:50.147792

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: agm010820337).

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 agm010820337
data_agm010820337
_cell_length_a     5.91208
_cell_length_b     10.35018
_cell_length_c     10.43889
_cell_angle_alpha  109.02367
_cell_angle_beta   90.86396
_cell_angle_gamma  89.81691
_cell_volume       603.81063
_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 0.47530 0.60255 0.38273 1.00000
  K2 K 0.51605 0.58293 0.01831 1.00000
  K3 K 0.53422 0.97032 0.42908 1.00000
  K4 K 0.99188 0.39062 0.14836 1.00000
  K5 K 0.54601 0.39140 0.62737 1.00000
  K6 K 0.01559 0.62495 0.82562 1.00000
  K7 K 0.02289 0.17956 0.40097 1.00000
  K8 K 0.98942 0.88231 0.61159 1.00000
  K9 K 0.49472 0.16701 0.88557 1.00000
  Tm1 Tm 0.00292 0.00331 0.99955 1.00000
  As1 As 0.49542 0.81270 0.77135 1.00000
  As2 As 0.99996 0.78152 0.22376 1.00000
  As3 As 0.51247 0.20829 0.21450 1.00000
  As4 As 0.97482 0.26018 0.78897 1.00000
  Br1 Br 0.98944 0.51757 0.49482 1.00000
  O1 O 0.17180 0.64041 0.18772 1.00000
  O2 O 0.24261 0.88653 0.84145 1.00000
  O3 O 0.51066 0.65253 0.78431 1.00000
  O4 O 0.99433 0.83041 0.07922 1.00000
  O5 O 0.76813 0.13268 0.15118 1.00000
  O6 O 0.28323 0.11480 0.12748 1.00000
  O7 O 0.72845 0.73526 0.24869 1.00000
  O8 O 0.08815 0.91140 0.36495 1.00000
  O9 O 0.49870 0.21571 0.37996 1.00000
  O10 O 0.50342 0.36111 0.18283 1.00000
  O11 O 0.23725 0.31419 0.76111 1.00000
  O12 O 0.80852 0.39866 0.87122 1.00000
  O13 O 0.84053 0.16083 0.64257 1.00000
  O14 O 0.72432 0.90908 0.85566 1.00000
  O15 O 0.00780 0.16480 0.89834 1.00000
  O16 O 0.49800 0.82138 0.60976 1.00000

获取直接链接