HoPHN3

Alexandria ALEX

Alex-ID: agm007654776 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HoPHN3

Alex-ID

agm007654776

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

158.29

Å³

晶胞参数 a

5.6070

晶胞参数 b

5.6902

晶胞参数 c

5.9317

α 角

64.24

β 角

75.60

γ 角

69.16

组成

元素组成（原子分数）

组成信息

化学式

HoPHN3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1166

eV/atom

校正后总能量

-87.5705

原始总能量

-87.5705

电子结构

间接带隙

3.1288

直接带隙

3.5077

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_548_spg12

分解产物

HoPHN3

计算时间

2024-12-08 12:41:10

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: agm007654776).

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

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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 agm007654776
data_agm007654776
_cell_length_a     5.60703
_cell_length_b     5.69024
_cell_length_c     5.93171
_cell_angle_alpha  64.23612
_cell_angle_beta   75.60414
_cell_angle_gamma  69.15503
_cell_volume       158.28908
_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 0.29299 0.52818 0.76765 1.00000
  Ho2 Ho 0.70701 0.47182 0.23235 1.00000
  P1 P 0.79755 0.12798 0.91820 1.00000
  P2 P 0.20245 0.87202 0.08180 1.00000
  H1 H 0.48528 0.04513 0.25467 1.00000
  H2 H 0.51472 0.95487 0.74533 1.00000
  N1 N 0.96021 0.79094 0.02434 1.00000
  N2 N 0.54990 0.20547 0.12127 1.00000
  N3 N 0.70641 0.28399 0.64615 1.00000
  N4 N 0.29359 0.71601 0.35385 1.00000
  N5 N 0.45010 0.79453 0.87873 1.00000
  N6 N 0.03979 0.20906 0.97566 1.00000

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