KHo4Br7N2

Alexandria ALEX

Alex-ID: agm020090643 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

KHo4Br7N2

Alex-ID

agm020090643

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

1,881.86

Å³

晶胞参数 a

10.7666

晶胞参数 b

11.0971

晶胞参数 c

15.7508

α 角

90.00

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

KHo4Br7N2

4.00 · 7.1%

16.00 · 28.6%

28.00 · 50.0%

8.00 · 14.3%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

-1.8817

eV/atom

校正后总能量

-293.5012

原始总能量

-293.5012

电子结构

间接带隙

3.0927

直接带隙

3.0927

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D7_17_spg33

分解产物

Ho2Br3N K3HoBr6 HoN

计算时间

2025-01-14 10:58:34.403180

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: agm020090643).

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 agm020090643
data_agm020090643
_cell_length_a     10.76655
_cell_length_b     11.09709
_cell_length_c     15.75079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1881.86358
_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 0.51545 0.73058 0.62463 1.00000
  K2 K 0.98455 0.73058 0.12463 1.00000
  K3 K 0.01545 0.23058 0.87537 1.00000
  K4 K 0.48455 0.23058 0.37537 1.00000
  Ho1 Ho 0.04007 0.80253 0.60567 1.00000
  Ho2 Ho 0.60631 0.10798 0.07793 1.00000
  Ho3 Ho 0.13213 0.04157 0.45293 1.00000
  Ho4 Ho 0.36787 0.04157 0.95293 1.00000
  Ho5 Ho 0.64021 0.84642 0.93965 1.00000
  Ho6 Ho 0.35979 0.34642 0.06035 1.00000
  Ho7 Ho 0.10631 0.60798 0.42207 1.00000
  Ho8 Ho 0.95993 0.30253 0.39433 1.00000
  Ho9 Ho 0.63213 0.54157 0.04707 1.00000
  Ho10 Ho 0.45993 0.80253 0.10567 1.00000
  Ho11 Ho 0.14021 0.34642 0.56035 1.00000
  Ho12 Ho 0.86787 0.54157 0.54707 1.00000
  Ho13 Ho 0.54007 0.30253 0.89433 1.00000
  Ho14 Ho 0.39369 0.60798 0.92207 1.00000
  Ho15 Ho 0.85979 0.84642 0.43965 1.00000
  Ho16 Ho 0.89369 0.10798 0.57793 1.00000
  Br1 Br 0.50460 0.50376 0.77210 1.00000
  Br2 Br 0.73080 0.31740 0.49098 1.00000
  Br3 Br 0.66948 0.97570 0.53919 1.00000
  Br4 Br 0.99540 0.50376 0.27210 1.00000
  Br5 Br 0.82893 0.65015 0.95169 1.00000
  Br6 Br 0.43499 0.83765 0.81807 1.00000
  Br7 Br 0.66736 0.07966 0.83599 1.00000
  Br8 Br 0.00460 0.00376 0.72790 1.00000
  Br9 Br 0.82739 0.69262 0.69279 1.00000
  Br10 Br 0.83052 0.97570 0.03919 1.00000
  Br11 Br 0.16948 0.47570 0.96081 1.00000
  Br12 Br 0.56501 0.33765 0.18193 1.00000
  Br13 Br 0.06501 0.83765 0.31807 1.00000
  Br14 Br 0.67261 0.69262 0.19279 1.00000
  Br15 Br 0.17107 0.15015 0.04831 1.00000
  Br16 Br 0.26920 0.81740 0.50902 1.00000
  Br17 Br 0.32739 0.19262 0.80721 1.00000
  Br18 Br 0.93499 0.33765 0.68193 1.00000
  Br19 Br 0.23080 0.81740 0.00902 1.00000
  Br20 Br 0.76920 0.31740 0.99098 1.00000
  Br21 Br 0.49540 0.00376 0.22790 1.00000
  Br22 Br 0.33264 0.57966 0.16401 1.00000
  Br23 Br 0.32893 0.15015 0.54831 1.00000
  Br24 Br 0.83264 0.07966 0.33599 1.00000
  Br25 Br 0.16736 0.57966 0.66401 1.00000
  Br26 Br 0.67107 0.65015 0.45169 1.00000
  Br27 Br 0.17261 0.19262 0.30721 1.00000
  Br28 Br 0.33052 0.47570 0.46081 1.00000
  N1 N 0.96553 0.69861 0.49950 1.00000
  N2 N 0.01961 0.45031 0.47785 1.00000
  N3 N 0.98039 0.95031 0.52215 1.00000
  N4 N 0.51961 0.95031 0.02215 1.00000
  N5 N 0.48039 0.45031 0.97785 1.00000
  N6 N 0.03447 0.19861 0.50050 1.00000
  N7 N 0.53447 0.69861 0.99950 1.00000
  N8 N 0.46553 0.19861 0.00050 1.00000

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