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Eu5TlZn2

Alexandria ALEX

Alex-ID: agm078624965 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Eu5TlZn2
Alex-ID
agm078624965
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
511.40
ų
晶胞参数 a
9.4473
Å
晶胞参数 b
9.4473
Å
晶胞参数 c
9.4473
Å
α 角
127.77
°
β 角
127.77
°
γ 角
76.99
°

组成

元素组成（原子分数）
组成信息
化学式
Eu5TlZn2
Eu
10.00 · 62.5%
Tl
2.00 · 12.5%
Zn
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-0.2443
eV/atom
校正后总能量
-116.4989
eV
原始总能量
-116.4989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
13.4429
总磁矩
-46.2999
μB

其他信息

原型 ID

AB2C5_1667_spg2

分解产物

Eu2Tl Eu5Zn3 EuTl

计算时间

2025-03-13 05:22:16

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: agm078624965).

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 agm078624965
data_agm078624965
_cell_length_a     9.44728
_cell_length_b     9.44728
_cell_length_c     9.44728
_cell_angle_alpha  127.77226
_cell_angle_beta   127.77226
_cell_angle_gamma  76.99424
_cell_volume       511.39532
_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 0.48489 0.31095 0.50000 1.00000
  Eu2 Eu 0.51511 0.68905 0.50000 1.00000
  Eu3 Eu 0.31095 0.81095 0.82606 1.00000
  Eu4 Eu 0.68905 0.18905 0.17394 1.00000
  Eu5 Eu 0.81095 0.98489 0.50000 1.00000
  Eu6 Eu 0.18905 0.01511 0.50000 1.00000
  Eu7 Eu 0.98489 0.48489 0.17394 1.00000
  Eu8 Eu 0.01511 0.51511 0.82606 1.00000
  Eu9 Eu 0.00000 0.00000 0.00000 1.00000
  Eu10 Eu 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.25000 0.25000 0.00000 1.00000
  Tl2 Tl 0.75000 0.75000 0.00000 1.00000
  Zn1 Zn 0.87799 0.62201 0.50000 1.00000
  Zn2 Zn 0.12201 0.37799 0.50000 1.00000
  Zn3 Zn 0.62201 0.12201 0.74403 1.00000
  Zn4 Zn 0.37799 0.87799 0.25597 1.00000
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