导航

HEAS Data Platform · 材料科学计算数据库

Er3(UTc2)2

Alexandria ALEX

Alex-ID: agm005669328 · 空间群: P-1 (#2)

基础信息

化学式
Er3(UTc2)2
Alex-ID
agm005669328
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
193.51
ų
晶胞参数 a
3.3254
Å
晶胞参数 b
7.4830
Å
晶胞参数 c
8.9913
Å
α 角
102.10
°
β 角
65.67
°
γ 角
107.47
°

组成

元素组成(原子分数)
组成信息
化学式
Er3(UTc2)2
Er
3.00 · 33.3%
U
2.00 · 22.2%
Tc
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0663
eV/atom
形成能
-0.1902
eV/atom
校正后总能量
-79.4409
eV
原始总能量
-79.4409
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
6.4775
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1348_spg2

分解产物

Er3U2Tc7 Er2UTc2 U2Tc

计算时间

2023-06-29 07:39:22.788457

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: agm005669328).

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 agm005669328
data_agm005669328
_cell_length_a     3.32539
_cell_length_b     7.48302
_cell_length_c     8.99134
_cell_angle_alpha  102.10092
_cell_angle_beta   65.66695
_cell_angle_gamma  107.46674
_cell_volume       193.51083
_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
  Er1 Er 0.28191 0.77183 0.58875 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.71809 0.22817 0.41125 1.00000
  U1 U 0.37262 0.61046 0.20592 1.00000
  U2 U 0.62738 0.38954 0.79408 1.00000
  Tc1 Tc 0.68023 0.34130 0.10504 1.00000
  Tc2 Tc 0.87788 0.10857 0.70421 1.00000
  Tc3 Tc 0.12212 0.89143 0.29579 1.00000
  Tc4 Tc 0.31977 0.65870 0.89496 1.00000
获取直接链接