Ce2H3Ir17

Alexandria ALEX

Alex-ID: agm006309840 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ce2H3Ir17

Alex-ID

agm006309840

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

321.95

Å³

晶胞参数 a

6.8996

晶胞参数 b

6.8996

晶胞参数 c

6.8996

α 角

83.16

β 角

83.16

γ 角

83.16

组成

元素组成（原子分数）

组成信息

化学式

Ce2H3Ir17

2.00 · 9.1%

3.00 · 13.6%

17.00 · 77.3%

能量与稳定性

凸包上方能量

0.1357

eV/atom

形成能

-0.1280

eV/atom

校正后总能量

-175.0400

原始总能量

-175.0399

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.9157

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C17_13_spg166

分解产物

CeIr3 CeH6Ir Ir

计算时间

2024-02-21 02:01:45

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: agm006309840).

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 agm006309840
data_agm006309840
_cell_length_a     6.89965
_cell_length_b     6.89965
_cell_length_c     6.89965
_cell_angle_alpha  83.15632
_cell_angle_beta   83.15632
_cell_angle_gamma  83.15632
_cell_volume       321.95439
_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
  Ce1 Ce 0.66527 0.66527 0.66527 1.00000
  Ce2 Ce 0.33473 0.33473 0.33473 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.29199 0.00000 0.70801 1.00000
  Ir5 Ir 0.70801 0.29199 0.00000 1.00000
  Ir6 Ir 0.00000 0.70801 0.29199 1.00000
  Ir7 Ir 0.29199 0.70801 0.00000 1.00000
  Ir8 Ir 0.00000 0.29199 0.70801 1.00000
  Ir9 Ir 0.70801 0.00000 0.29199 1.00000
  Ir10 Ir 0.34716 0.85002 0.34716 1.00000
  Ir11 Ir 0.34716 0.34716 0.85002 1.00000
  Ir12 Ir 0.85002 0.34716 0.34716 1.00000
  Ir13 Ir 0.65284 0.14998 0.65284 1.00000
  Ir14 Ir 0.65284 0.65284 0.14998 1.00000
  Ir15 Ir 0.14998 0.65284 0.65284 1.00000
  Ir16 Ir 0.89253 0.89253 0.89253 1.00000
  Ir17 Ir 0.10747 0.10747 0.10747 1.00000

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