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TaBe9Cr2

Alexandria ALEX

Alex-ID: agm044757910 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
TaBe9Cr2
Alex-ID
agm044757910
元素数
3
位点数
24
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
218.61
ų
晶胞参数 a
4.3104
Å
晶胞参数 b
4.3104
Å
晶胞参数 c
13.5866
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
TaBe9Cr2
Ta
2.00 · 8.3%
Be
18.00 · 75.0%
Cr
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0359
eV/atom
形成能
-0.1920
eV/atom
校正后总能量
-133.8775
eV
原始总能量
-133.8775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0633
eV
费米能级态密度
12.4292
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_13_spg194

分解产物

Ta2Be17 Be2Cr TaBe3

计算时间

2024-12-30 22:28:51

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: agm044757910).

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 agm044757910
data_agm044757910
_cell_length_a     4.31040
_cell_length_b     4.31040
_cell_length_c     13.58664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.61369
_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
  Ta1 Ta 0.33333 0.66667 0.75000 1.00000
  Ta2 Ta 0.66667 0.33333 0.25000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.00000 0.25000 1.00000
  Be4 Be 0.00000 0.00000 0.75000 1.00000
  Be5 Be 0.33333 0.66667 0.25000 1.00000
  Be6 Be 0.66667 0.33333 0.75000 1.00000
  Be7 Be 0.16961 0.33923 0.12349 1.00000
  Be8 Be 0.66077 0.83039 0.12349 1.00000
  Be9 Be 0.16961 0.83039 0.12349 1.00000
  Be10 Be 0.83039 0.66077 0.62349 1.00000
  Be11 Be 0.33923 0.16961 0.62349 1.00000
  Be12 Be 0.83039 0.16961 0.62349 1.00000
  Be13 Be 0.33923 0.16961 0.87651 1.00000
  Be14 Be 0.83039 0.66077 0.87651 1.00000
  Be15 Be 0.83039 0.16961 0.87651 1.00000
  Be16 Be 0.66077 0.83039 0.37651 1.00000
  Be17 Be 0.16961 0.33923 0.37651 1.00000
  Be18 Be 0.16961 0.83039 0.37651 1.00000
  Cr1 Cr 0.33333 0.66667 0.53243 1.00000
  Cr2 Cr 0.66667 0.33333 0.03243 1.00000
  Cr3 Cr 0.66667 0.33333 0.46757 1.00000
  Cr4 Cr 0.33333 0.66667 0.96757 1.00000
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