K2FeBr2(NO2)4

Alexandria ALEX

Alex-ID: agm010768528 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2FeBr2(NO2)4

Alex-ID

agm010768528

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

625.89

Å³

晶胞参数 a

9.6627

晶胞参数 b

7.4780

晶胞参数 c

9.8658

α 角

61.40

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2FeBr2(NO2)4

4.00 · 11.8%

2.00 · 5.9%

4.00 · 11.8%

8.00 · 23.5%

16.00 · 47.1%

能量与稳定性

凸包上方能量

0.1656

eV/atom

形成能

-1.0413

eV/atom

校正后总能量

-206.3799

原始总能量

-189.6773

电子结构

间接带隙

0.0577

直接带隙

0.0577

费米能级态密度

4.6694

总磁矩

3.9865

μB

其他信息

原型 ID

AB2C2D4E8_0_spg14

分解产物

KBrN4 KNO3 Fe2O3 Br NO2

计算时间

2024-07-22 08:17:16.825041

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: agm010768528).

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 agm010768528
data_agm010768528
_cell_length_a     9.66274
_cell_length_b     7.47798
_cell_length_c     9.86580
_cell_angle_alpha  61.39881
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       625.88995
_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 0.45518 0.82863 0.33918 1.00000
  K2 K 0.04482 0.82863 0.83918 1.00000
  K3 K 0.54482 0.17137 0.66082 1.00000
  K4 K 0.95518 0.17137 0.16082 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.38065 0.79487 0.99090 1.00000
  Br2 Br 0.88065 0.20513 0.50910 1.00000
  Br3 Br 0.11935 0.79487 0.49090 1.00000
  Br4 Br 0.61935 0.20513 0.00910 1.00000
  N1 N 0.53322 0.38190 0.25026 1.00000
  N2 N 0.70119 0.65316 0.96353 1.00000
  N3 N 0.20119 0.34684 0.53647 1.00000
  N4 N 0.79881 0.65316 0.46353 1.00000
  N5 N 0.03322 0.61810 0.24974 1.00000
  N6 N 0.46678 0.61810 0.74974 1.00000
  N7 N 0.96678 0.38190 0.75026 1.00000
  N8 N 0.29881 0.34684 0.03647 1.00000
  O1 O 0.07267 0.49569 0.20686 1.00000
  O2 O 0.51224 0.19950 0.34234 1.00000
  O3 O 0.79729 0.55660 0.05149 1.00000
  O4 O 0.42733 0.49569 0.70686 1.00000
  O5 O 0.70271 0.55660 0.55149 1.00000
  O6 O 0.28352 0.17108 0.14415 1.00000
  O7 O 0.78352 0.82892 0.35585 1.00000
  O8 O 0.29729 0.44340 0.44851 1.00000
  O9 O 0.01224 0.80050 0.15766 1.00000
  O10 O 0.20271 0.44340 0.94851 1.00000
  O11 O 0.21648 0.17108 0.64415 1.00000
  O12 O 0.98776 0.19950 0.84234 1.00000
  O13 O 0.57267 0.50431 0.29314 1.00000
  O14 O 0.92733 0.50431 0.79314 1.00000
  O15 O 0.71648 0.82892 0.85585 1.00000
  O16 O 0.48776 0.80050 0.65766 1.00000

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