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TiCrB

Alexandria ALEX

Alex-ID: agm005673276 · 空间群: Pmma (#51)

基础信息

化学式
TiCrB
Alex-ID
agm005673276
元素数
3
位点数
18
空间群
Pmma (#51)
晶系
orthorhombic
体积
197.21
ų
晶胞参数 a
3.1489
Å
晶胞参数 b
6.0773
Å
晶胞参数 c
10.3055
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
TiCrB
Ti
6.00 · 33.3%
Cr
6.00 · 33.3%
B
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1277
eV/atom
形成能
-0.4617
eV/atom
校正后总能量
-153.4848
eV
原始总能量
-153.4848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.6811
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC_337_spg51

分解产物

TiB2 TiCr2

计算时间

2023-06-16 22:03:53.218905

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: agm005673276).

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 agm005673276
data_agm005673276
_cell_length_a     3.14887
_cell_length_b     6.07732
_cell_length_c     10.30550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.21288
_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
  Ti1 Ti 0.00000 0.23474 0.95039 1.00000
  Ti2 Ti 0.00000 0.76526 0.04961 1.00000
  Ti3 Ti 0.00000 0.23474 0.54961 1.00000
  Ti4 Ti 0.00000 0.76526 0.45039 1.00000
  Ti5 Ti 0.00000 0.14907 0.25000 1.00000
  Ti6 Ti 0.00000 0.85093 0.75000 1.00000
  Cr1 Cr 0.50000 0.43225 0.11843 1.00000
  Cr2 Cr 0.50000 0.56775 0.88157 1.00000
  Cr3 Cr 0.50000 0.43225 0.38157 1.00000
  Cr4 Cr 0.50000 0.56775 0.61843 1.00000
  Cr5 Cr 0.50000 0.80006 0.25000 1.00000
  Cr6 Cr 0.50000 0.19994 0.75000 1.00000
  B1 B 0.50000 0.05153 0.08457 1.00000
  B2 B 0.50000 0.94847 0.91543 1.00000
  B3 B 0.50000 0.05153 0.41543 1.00000
  B4 B 0.50000 0.94847 0.58457 1.00000
  B5 B 0.00000 0.54796 0.25000 1.00000
  B6 B 0.00000 0.45204 0.75000 1.00000
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