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Y2UTcC4

Alexandria ALEX

Alex-ID: agm004776952 · 空间群: Cmcm (#63)

基础信息

化学式
Y2UTcC4
Alex-ID
agm004776952
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
245.84
ų
晶胞参数 a
3.4317
Å
晶胞参数 b
6.1408
Å
晶胞参数 c
12.1497
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.23
°

组成

元素组成(原子分数)
组成信息
化学式
Y2UTcC4
Y
4.00 · 25.0%
U
2.00 · 12.5%
Tc
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3743
eV/atom
形成能
0.0800
eV/atom
校正后总能量
-141.6716
eV
原始总能量
-141.6716
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
16.3634
总磁矩
3.6827
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

Y2TcC2 Y4C7 Y2Tc2C3 U4TcC4

计算时间

2022-07-13 11:47:34.170183

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: agm004776952).

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 agm004776952
data_agm004776952
_cell_length_a     3.43170
_cell_length_b     6.14082
_cell_length_c     12.14966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.22543
_cell_volume       245.83700
_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
  Y1 Y 0.36904 0.73808 0.54149 1.00000
  Y2 Y 0.63096 0.26192 0.04149 1.00000
  Y3 Y 0.63096 0.26192 0.45851 1.00000
  Y4 Y 0.36904 0.73808 0.95851 1.00000
  U1 U 0.09781 0.19563 0.75000 1.00000
  U2 U 0.90219 0.80437 0.25000 1.00000
  Tc1 Tc 0.83691 0.67381 0.75000 1.00000
  Tc2 Tc 0.16309 0.32619 0.25000 1.00000
  C1 C 0.27340 0.54680 0.13625 1.00000
  C2 C 0.72660 0.45320 0.63625 1.00000
  C3 C 0.72660 0.45320 0.86375 1.00000
  C4 C 0.27340 0.54680 0.36375 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44053 0.88106 0.75000 1.00000
  C8 C 0.55947 0.11894 0.25000 1.00000
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