Be11NbCo

Alexandria ALEX

Alex-ID: agm005704235 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Be11NbCo

Alex-ID

agm005704235

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

116.74

Å³

晶胞参数 a

4.2429

晶胞参数 b

5.6899

晶胞参数 c

5.6542

α 角

81.68

β 角

67.96

γ 角

67.32

组成

元素组成（原子分数）

组成信息

化学式

Be11NbCo

11.00 · 84.6%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.0581

eV/atom

形成能

-0.1805

eV/atom

校正后总能量

-60.5288

原始总能量

-60.5288

电子结构

间接带隙

0.0000

直接带隙

0.0907

费米能级态密度

4.2526

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Be16Nb2Co Be17Nb2 Be3Co

计算时间

2023-06-29 14:03:06.235668

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: agm005704235).

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 agm005704235
data_agm005704235
_cell_length_a     4.24294
_cell_length_b     5.68994
_cell_length_c     5.65420
_cell_angle_alpha  81.68013
_cell_angle_beta   67.96318
_cell_angle_gamma  67.31544
_cell_volume       116.74307
_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
  Be1 Be 0.28193 0.21555 0.21679 1.00000
  Be2 Be 0.71807 0.78445 0.78321 1.00000
  Be3 Be 0.50128 0.78445 0.21679 1.00000
  Be4 Be 0.49872 0.21555 0.78321 1.00000
  Be5 Be 0.36833 0.64867 0.64859 1.00000
  Be6 Be 0.63167 0.35133 0.35141 1.00000
  Be7 Be 0.98307 0.35133 0.64859 1.00000
  Be8 Be 0.01693 0.64867 0.35141 1.00000
  Be9 Be 0.00000 0.50000 0.00000 1.00000
  Be10 Be 0.50000 0.00000 0.50000 1.00000
  Be11 Be 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000

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