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EuTcO4

Alexandria ALEX

Alex-ID: agm078637010 · 空间群: I4_1/a (#88)

基础信息

化学式
EuTcO4
Alex-ID
agm078637010
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
170.20
ų
晶胞参数 a
7.0321
Å
晶胞参数 b
7.0321
Å
晶胞参数 c
7.0321
Å
α 角
135.19
°
β 角
135.19
°
γ 角
65.24
°

组成

元素组成(原子分数)
组成信息
化学式
EuTcO4
Eu
2.00 · 16.7%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.5428
eV/atom
校正后总能量
-111.4603
eV
原始总能量
-105.8420
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
16.2853
总磁矩
16.0252
μB

其他信息

原型 ID

ABC4_59_spg2

分解产物

EuTcO4

计算时间

2025-01-09 21:38:30

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: agm078637010).

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 agm078637010
data_agm078637010
_cell_length_a     7.03209
_cell_length_b     7.03209
_cell_length_c     7.03209
_cell_angle_alpha  135.18978
_cell_angle_beta   135.18978
_cell_angle_gamma  65.23547
_cell_volume       170.20438
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Eu2 Eu 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  O1 O 0.31550 0.42143 0.39878 1.00000
  O2 O 0.17143 0.27266 0.60593 1.00000
  O3 O 0.02266 0.91673 0.60122 1.00000
  O4 O 0.66673 0.56550 0.39407 1.00000
  O5 O 0.43450 0.82857 0.10122 1.00000
  O6 O 0.57857 0.97734 0.89407 1.00000
  O7 O 0.72734 0.33327 0.89878 1.00000
  O8 O 0.08327 0.68450 0.10593 1.00000
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