Tm2(NiB2)3

Alexandria ALEX

Alex-ID: agm005279807 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tm2(NiB2)3

Alex-ID

agm005279807

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

113.71

Å³

晶胞参数 a

5.7606

晶胞参数 b

5.7606

晶胞参数 c

3.4494

α 角

90.00

β 角

90.00

γ 角

96.57

组成

元素组成（原子分数）

组成信息

化学式

Tm2(NiB2)3

2.00 · 18.2%

3.00 · 27.3%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5917

eV/atom

校正后总能量

-72.8676

原始总能量

-72.8676

电子结构

间接带隙

0.0000

直接带隙

0.0466

费米能级态密度

4.4601

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B3C6_20_spg65

分解产物

Tm2(NiB2)3

计算时间

2023-04-21 09:54:34.531176

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: agm005279807).

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 agm005279807
data_agm005279807
_cell_length_a     5.76058
_cell_length_b     5.76058
_cell_length_c     3.44936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.57100
_cell_volume       113.71288
_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
  Tm1 Tm 0.72452 0.27548 0.00000 1.00000
  Tm2 Tm 0.27548 0.72452 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.77215 0.77215 0.00000 1.00000
  Ni3 Ni 0.22785 0.22785 0.00000 1.00000
  B1 B 0.61457 0.91572 0.50000 1.00000
  B2 B 0.38543 0.08428 0.50000 1.00000
  B3 B 0.91572 0.61457 0.50000 1.00000
  B4 B 0.08428 0.38543 0.50000 1.00000
  B5 B 0.61246 0.61246 0.50000 1.00000
  B6 B 0.38754 0.38754 0.50000 1.00000

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