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U2Ti4As3H2

Alexandria ALEX

Alex-ID: agm006498445 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
U2Ti4As3H2
Alex-ID
agm006498445
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
176.25
ų
晶胞参数 a
10.8533
Å
晶胞参数 b
10.8533
Å
晶胞参数 c
10.8533
Å
α 角
158.20
°
β 角
158.20
°
γ 角
31.03
°

组成

元素组成（原子分数）
组成信息
化学式
U2Ti4As3H2
U
2.00 · 18.2%
Ti
4.00 · 36.4%
As
3.00 · 27.3%
H
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1537
eV/atom
形成能
-0.5765
eV/atom
校正后总能量
-80.9253
eV
原始总能量
-80.9253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
14.0675
总磁矩
4.8103
μB

其他信息

原型 ID

A2B2C3D4_37_spg139

分解产物

Ti12As7 UAsH U2As TiH2

计算时间

2024-04-22 04:43:33.485899

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: agm006498445).

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 agm006498445
data_agm006498445
_cell_length_a     10.85325
_cell_length_b     10.85325
_cell_length_c     10.85325
_cell_angle_alpha  158.19609
_cell_angle_beta   158.19609
_cell_angle_gamma  31.02739
_cell_volume       176.25338
_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
  U1 U 0.30972 0.30972 0.00000 1.00000
  U2 U 0.69028 0.69028 0.00000 1.00000
  Ti1 Ti 0.42151 0.92151 0.50000 1.00000
  Ti2 Ti 0.92151 0.42151 0.50000 1.00000
  Ti3 Ti 0.07849 0.57849 0.50000 1.00000
  Ti4 Ti 0.57849 0.07849 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.16776 0.16776 0.00000 1.00000
  As3 As 0.83224 0.83224 0.00000 1.00000
  H1 H 0.41684 0.41684 0.00000 1.00000
  H2 H 0.58316 0.58316 0.00000 1.00000
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