Er8Tl2Ir3

Alexandria ALEX

Alex-ID: agm005643044 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Er8Tl2Ir3

Alex-ID

agm005643044

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

347.75

Å³

晶胞参数 a

4.8865

晶胞参数 b

9.7922

晶胞参数 c

8.7624

α 角

123.96

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er8Tl2Ir3

8.00 · 61.5%

2.00 · 15.4%

3.00 · 23.1%

能量与稳定性

凸包上方能量

0.1309

eV/atom

形成能

-0.5256

eV/atom

校正后总能量

-74.6511

原始总能量

-74.6510

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.8437

总磁矩

0.0007

μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

Er5Tl2Ir Er2TlIr Er5Ir3

计算时间

2023-06-15 17:54:41.788729

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: agm005643044).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005643044
data_agm005643044
_cell_length_a     4.88647
_cell_length_b     9.79220
_cell_length_c     8.76244
_cell_angle_alpha  123.96239
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       347.74936
_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 0.00000 0.61072 0.22146 1.00000
  Er2 Er 1.00000 0.38928 0.77854 1.00000
  Er3 Er 1.00000 0.11372 0.22765 1.00000
  Er4 Er 0.00000 0.88628 0.77235 1.00000
  Er5 Er 0.50000 0.64241 0.77573 1.00000
  Er6 Er 0.50000 0.13326 0.77546 1.00000
  Er7 Er 0.50000 0.86674 0.22454 1.00000
  Er8 Er 0.50000 0.35759 0.22427 1.00000
  Tl1 Tl 0.50000 0.25731 0.51398 1.00000
  Tl2 Tl 0.50000 0.74269 0.48602 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25249 0.99989 1.00000
  Ir3 Ir 0.00000 0.74751 0.00011 1.00000

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