Ho4B3C20

Alexandria ALEX

Alex-ID: agm070632007 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ho4B3C20

Alex-ID

agm070632007

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

515.10

Å³

晶胞参数 a

7.3084

晶胞参数 b

7.3938

晶胞参数 c

9.5809

α 角

91.01

β 角

95.67

γ 角

89.95

组成

元素组成（原子分数）

组成信息

化学式

Ho4B3C20

8.00 · 14.8%

6.00 · 11.1%

40.00 · 74.1%

能量与稳定性

凸包上方能量

0.4845

eV/atom

形成能

0.2844

eV/atom

校正后总能量

-430.2883

原始总能量

-430.2883

电子结构

间接带隙

0.0000

直接带隙

0.0567

费米能级态密度

10.2263

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C20_6_spg1

分解产物

Ho4C7 Ho(BC)2 C

计算时间

2024-07-11 20:11:02.885397

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: agm070632007).

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 agm070632007
data_agm070632007
_cell_length_a     7.30835
_cell_length_b     7.39379
_cell_length_c     9.58089
_cell_angle_alpha  91.01127
_cell_angle_beta   95.67123
_cell_angle_gamma  89.95231
_cell_volume       515.10277
_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 0.00026 0.11342 0.03087 1.00000
  Ho2 Ho 0.50672 0.49174 0.50326 1.00000
  Ho3 Ho 0.00108 0.19182 0.52696 1.00000
  Ho4 Ho 0.03883 0.70815 0.49686 1.00000
  Ho5 Ho 0.44094 0.05768 0.25828 1.00000
  Ho6 Ho 0.60022 0.93481 0.80570 1.00000
  Ho7 Ho 0.14835 0.66557 0.02062 1.00000
  Ho8 Ho 0.64590 0.47147 0.06848 1.00000
  B1 B 0.97695 0.51312 0.25774 1.00000
  B2 B 0.03239 0.43804 0.72754 1.00000
  B3 B 0.29905 0.97423 0.50632 1.00000
  B4 B 0.71245 0.97802 0.49315 1.00000
  B5 B 0.50635 0.20467 0.92167 1.00000
  B6 B 0.47139 0.85389 0.06204 1.00000
  C1 C 0.32374 0.09382 0.90552 1.00000
  C2 C 0.65407 0.96756 0.08499 1.00000
  C3 C 0.67021 0.14242 0.02564 1.00000
  C4 C 0.29454 0.94225 0.98752 1.00000
  C5 C 0.97621 0.30441 0.26652 1.00000
  C6 C 0.03939 0.66626 0.75706 1.00000
  C7 C 0.96593 0.83238 0.17243 1.00000
  C8 C 0.04081 0.22013 0.78374 1.00000
  C9 C 0.16329 0.02924 0.35731 1.00000
  C10 C 0.84903 0.93779 0.65350 1.00000
  C11 C 0.22971 0.93726 0.67167 1.00000
  C12 C 0.78017 0.04360 0.33719 1.00000
  C13 C 0.53556 0.27646 0.78024 1.00000
  C14 C 0.46265 0.71770 0.18217 1.00000
  C15 C 0.48466 0.36147 0.26609 1.00000
  C16 C 0.53449 0.64404 0.72814 1.00000
  C17 C 0.60964 0.14515 0.56404 1.00000
  C18 C 0.39621 0.80181 0.42622 1.00000
  C19 C 0.59100 0.81114 0.42030 1.00000
  C20 C 0.42159 0.14379 0.56356 1.00000
  C21 C 0.80581 0.43166 0.66818 1.00000
  C22 C 0.19145 0.54835 0.28536 1.00000
  C23 C 0.24326 0.43446 0.65770 1.00000
  C24 C 0.77691 0.56513 0.30327 1.00000
  C25 C 0.15258 0.21978 0.29088 1.00000
  C26 C 0.86584 0.75090 0.71530 1.00000
  C27 C 0.86792 0.11511 0.74822 1.00000
  C28 C 0.12956 0.87136 0.26112 1.00000
  C29 C 0.20963 0.75182 0.72678 1.00000
  C30 C 0.80724 0.23380 0.30273 1.00000
  C31 C 0.78047 0.89816 0.21714 1.00000
  C32 C 0.22217 0.12027 0.76071 1.00000
  C33 C 0.70521 0.25172 0.69509 1.00000
  C34 C 0.29515 0.72720 0.28291 1.00000
  C35 C 0.29388 0.37879 0.29181 1.00000
  C36 C 0.71978 0.60315 0.69952 1.00000
  C37 C 0.34222 0.60405 0.70199 1.00000
  C38 C 0.67783 0.38808 0.31279 1.00000
  C39 C 0.65627 0.73475 0.27916 1.00000
  C40 C 0.35305 0.25613 0.68598 1.00000

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