Ho3Co2B2N3

Alexandria ALEX

Alex-ID: agm002199488 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ho3Co2B2N3

Alex-ID

agm002199488

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

119.09

Å³

晶胞参数 a

3.4633

晶胞参数 b

3.4633

晶胞参数 c

10.2261

α 角

99.74

β 角

99.74

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Ho3Co2B2N3

2.00 · 20.0%

3.00 · 30.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3542

eV/atom

校正后总能量

-78.7006

原始总能量

-78.7006

电子结构

间接带隙

0.0000

直接带隙

0.0998

费米能级态密度

2.4447

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D3_0_spg139

分解产物

Ho3Co2B2N3

计算时间

2018-07-09 04:35:49

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: agm002199488).

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 agm002199488
data_agm002199488
_cell_length_a     3.46328
_cell_length_b     3.46328
_cell_length_c     10.22614
_cell_angle_alpha  99.74307
_cell_angle_beta   99.74306
_cell_angle_gamma  89.99241
_cell_volume       119.09138
_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
  B1 B 0.80663 0.80663 0.61321 1.00000
  B2 B 0.19337 0.19337 0.38679 1.00000
  Co1 Co 0.25003 0.74997 0.50000 1.00000
  Co2 Co 0.74997 0.25003 0.50000 1.00000
  Ho1 Ho 0.62363 0.62363 0.24747 1.00000
  Ho2 Ho 0.37637 0.37637 0.75253 1.00000
  Ho3 Ho 0.00000 0.00000 1.00000 1.00000
  N1 N 0.88268 0.88268 0.76524 1.00000
  N2 N 0.50000 0.50000 1.00000 1.00000
  N3 N 0.11732 0.11732 0.23476 1.00000

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