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Ti2AlCo2B2Ir3

Alexandria ALEX

Alex-ID: agm010774995 · 空间群: P2/m (#10)

基础信息

化学式
Ti2AlCo2B2Ir3
Alex-ID
agm010774995
元素数
5
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
240.16
ų
晶胞参数 a
9.0475
Å
晶胞参数 b
2.9537
Å
晶胞参数 c
8.9875
Å
α 角
90.00
°
β 角
90.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2AlCo2B2Ir3
Ti
4.00 · 20.0%
Al
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Ir
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0155
eV/atom
形成能
-0.7361
eV/atom
校正后总能量
-162.1645
eV
原始总能量
-162.1645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
10.2885
总磁矩
1.6880
μB

其他信息

原型 ID

AB2C2D2E3_4_spg10

分解产物

TiAlIr2 Ti2(Co7B2)3 TiB2 AlIr TiIr3

计算时间

2024-12-02 21:47:50

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: agm010774995).

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 agm010774995
data_agm010774995
_cell_length_a     9.04748
_cell_length_b     2.95368
_cell_length_c     8.98751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.62083
_cell_angle_gamma  90.00000
_cell_volume       240.16240
_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 0.83326 0.00000 0.32655 1.00000
  Ti2 Ti 0.16674 0.00000 0.67345 1.00000
  Ti3 Ti 0.31847 0.00000 0.17529 1.00000
  Ti4 Ti 0.68153 0.00000 0.82471 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.93729 0.50000 0.77966 1.00000
  Co4 Co 0.06271 0.50000 0.22034 1.00000
  B1 B 0.38898 0.00000 0.88958 1.00000
  B2 B 0.61102 0.00000 0.11042 1.00000
  B3 B 0.89554 0.00000 0.62775 1.00000
  B4 B 0.10446 0.00000 0.37225 1.00000
  Ir1 Ir 0.43304 0.50000 0.71881 1.00000
  Ir2 Ir 0.56696 0.50000 0.28119 1.00000
  Ir3 Ir 0.21662 0.50000 0.93435 1.00000
  Ir4 Ir 0.78338 0.50000 0.06565 1.00000
  Ir5 Ir 0.27573 0.50000 0.42981 1.00000
  Ir6 Ir 0.72427 0.50000 0.57019 1.00000
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