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BeTcRuCCl

Alexandria ALEX

Alex-ID: agm002036282 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
BeTcRuCCl
Alex-ID
agm002036282
元素数
5
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
132.96
ų
晶胞参数 a
2.8842
Å
晶胞参数 b
2.8661
Å
晶胞参数 c
16.0848
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BeTcRuCCl
Ru
2.00 · 20.0%
C
2.00 · 20.0%
Tc
2.00 · 20.0%
Be
2.00 · 20.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.6679
eV/atom
形成能
0.0258
eV/atom
校正后总能量
-67.4332
eV
原始总能量
-67.4332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0167
eV
费米能级态密度
7.2053
总磁矩
0.0003
μB

其他信息

原型 ID

ABCDE_137_spg38

分解产物

BeTc2 TcRu3 Be3Ru2 BeCl2 C

计算时间

2021-09-28 20:18:50

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: agm002036282).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm002036282
data_agm002036282
_cell_length_a     2.88422
_cell_length_b     2.86606
_cell_length_c     16.08481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.96250
_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
  Ru1 Ru 0.00000 0.00000 0.62890 1.00000
  Ru2 Ru 0.00000 0.50000 0.12890 1.00000
  C1 C 0.00000 0.00000 0.03270 1.00000
  C2 C 0.00000 0.50000 0.53270 1.00000
  Tc1 Tc 0.50000 0.00000 0.48764 1.00000
  Tc2 Tc 0.50000 0.50000 0.98764 1.00000
  Be1 Be 0.50000 0.00000 0.21443 1.00000
  Be2 Be 0.50000 0.50000 0.71443 1.00000
  Cl1 Cl 0.50000 0.00000 0.34120 1.00000
  Cl2 Cl 0.50000 0.50000 0.84120 1.00000
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