导航

HEAS Data Platform · 材料科学计算数据库

Sm8Tl2Ir3

Alexandria ALEX

Alex-ID: agm005643019 · 空间群: Cmmm (#65)

基础信息

化学式
Sm8Tl2Ir3
Alex-ID
agm005643019
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
380.07
ų
晶胞参数 a
5.0247
Å
晶胞参数 b
10.0928
Å
晶胞参数 c
9.0299
Å
α 角
123.91
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm8Tl2Ir3
Sm
8.00 · 61.5%
Tl
2.00 · 15.4%
Ir
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1462
eV/atom
形成能
-0.4165
eV/atom
校正后总能量
-74.5185
eV
原始总能量
-74.5185
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
11.5946
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

Sm7Ir3 Sm5Tl2Ir Sm21(Tl2Ir5)2

计算时间

2023-06-16 10:25:44.726615

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: agm005643019).

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 agm005643019
data_agm005643019
_cell_length_a     5.02472
_cell_length_b     10.09281
_cell_length_c     9.02990
_cell_angle_alpha  123.90527
_cell_angle_beta   90.00907
_cell_angle_gamma  89.99989
_cell_volume       380.07114
_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
  Sm1 Sm 0.99996 0.61056 0.22088 1.00000
  Sm2 Sm 0.00004 0.38944 0.77912 1.00000
  Sm3 Sm 0.99996 0.11308 0.22602 1.00000
  Sm4 Sm 0.00004 0.88692 0.77398 1.00000
  Sm5 Sm 0.50004 0.64348 0.77616 1.00000
  Sm6 Sm 0.50004 0.13238 0.77567 1.00000
  Sm7 Sm 0.49996 0.86762 0.22433 1.00000
  Sm8 Sm 0.49996 0.35652 0.22384 1.00000
  Tl1 Tl 0.50000 0.25786 0.51486 1.00000
  Tl2 Tl 0.50001 0.74214 0.48514 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25464 0.99982 1.00000
  Ir3 Ir 1.00000 0.74536 0.00018 1.00000
获取直接链接