HoNiSe2BrO6

Alexandria ALEX

Alex-ID: agm010912554 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HoNiSe2BrO6

Alex-ID

agm010912554

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

351.61

Å³

晶胞参数 a

6.8820

晶胞参数 b

7.2433

晶胞参数 c

8.1038

α 角

87.16

β 角

109.01

γ 角

112.48

组成

元素组成（原子分数）

组成信息

化学式

HoNiSe2BrO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0485

eV/atom

形成能

-1.7585

eV/atom

校正后总能量

-136.2195

原始总能量

-123.4640

电子结构

间接带隙

3.0066

直接带隙

3.0538

费米能级态密度

0.0000

总磁矩

3.9636

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

Ho2(SeO3)3 NiBr2 NiSeO3

计算时间

2025-01-06 17:33:41

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: agm010912554).

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 agm010912554
data_agm010912554
_cell_length_a     6.88196
_cell_length_b     7.24325
_cell_length_c     8.10382
_cell_angle_alpha  87.15688
_cell_angle_beta   109.00564
_cell_angle_gamma  112.48301
_cell_volume       351.60578
_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
  Ho1 Ho 0.84594 0.18871 0.46570 1.00000
  Ho2 Ho 0.15406 0.81129 0.53430 1.00000
  Ni1 Ni 0.17857 0.89283 0.01436 1.00000
  Ni2 Ni 0.82143 0.10717 0.98564 1.00000
  Se1 Se 0.83322 0.53442 0.17549 1.00000
  Se2 Se 0.16678 0.46558 0.82451 1.00000
  Se3 Se 0.69778 0.74397 0.68147 1.00000
  Se4 Se 0.30222 0.25603 0.31853 1.00000
  Br1 Br 0.42382 0.14509 0.83702 1.00000
  Br2 Br 0.57618 0.85491 0.16298 1.00000
  O1 O 0.10557 0.68123 0.81117 1.00000
  O2 O 0.17306 0.46481 0.61251 1.00000
  O3 O 0.49288 0.14941 0.38683 1.00000
  O4 O 0.89443 0.31877 0.18883 1.00000
  O5 O 0.11622 0.10065 0.41750 1.00000
  O6 O 0.16299 0.14817 0.10378 1.00000
  O7 O 0.09419 0.72958 0.22210 1.00000
  O8 O 0.82694 0.53519 0.38749 1.00000
  O9 O 0.90581 0.27042 0.77790 1.00000
  O10 O 0.50712 0.85059 0.61317 1.00000
  O11 O 0.83701 0.85183 0.89622 1.00000
  O12 O 0.88378 0.89935 0.58250 1.00000

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