Ce6IrOs3

Alexandria ALEX

Alex-ID: agm003572829 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ce6IrOs3

Alex-ID

agm003572829

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

507.08

Å³

晶胞参数 a

4.0339

晶胞参数 b

11.4555

晶胞参数 c

11.6465

α 角

109.58

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

Ce6IrOs3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0910

eV/atom

形成能

-0.2320

eV/atom

校正后总能量

-160.9478

原始总能量

-160.9478

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

41.2655

总磁矩

3.5787

μB

其他信息

原型 ID

AB3C6_337_spg11

分解产物

Ce4Os3 Ce7Os3 CeIr

计算时间

2022-03-28 15:20:45.109282

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: agm003572829).

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 agm003572829
data_agm003572829
_cell_length_a     4.03394
_cell_length_b     11.45550
_cell_length_c     11.64645
_cell_angle_alpha  109.57841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.07588
_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 0.75000 0.46024 0.60447 1.00000
  Ce2 Ce 0.25000 0.53976 0.39553 1.00000
  Ce3 Ce 0.75000 0.92584 0.10450 1.00000
  Ce4 Ce 0.25000 0.07416 0.89550 1.00000
  Ce5 Ce 0.75000 0.39294 0.05540 1.00000
  Ce6 Ce 0.25000 0.60706 0.94460 1.00000
  Ce7 Ce 0.75000 0.73709 0.27244 1.00000
  Ce8 Ce 0.25000 0.26291 0.72756 1.00000
  Ce9 Ce 0.75000 0.10798 0.44704 1.00000
  Ce10 Ce 0.25000 0.89202 0.55296 1.00000
  Ce11 Ce 0.75000 0.77931 0.75833 1.00000
  Ce12 Ce 0.25000 0.22069 0.24167 1.00000
  Ir1 Ir 0.75000 0.05583 0.68720 1.00000
  Ir2 Ir 0.25000 0.94417 0.31280 1.00000
  Os1 Os 0.75000 0.44121 0.83065 1.00000
  Os2 Os 0.25000 0.55879 0.16935 1.00000
  Os3 Os 0.75000 0.69750 0.50949 1.00000
  Os4 Os 0.25000 0.30250 0.49051 1.00000
  Os5 Os 0.75000 0.15920 0.07655 1.00000
  Os6 Os 0.25000 0.84080 0.92345 1.00000

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