Er16Ir5Pt3

Alexandria ALEX

Alex-ID: agm008486563 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Er16Ir5Pt3

Alex-ID

agm008486563

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

617.83

Å³

晶胞参数 a

8.8463

晶胞参数 b

8.8463

晶胞参数 c

10.1129

α 角

91.77

β 角

91.77

γ 角

51.36

组成

元素组成（原子分数）

组成信息

化学式

Er16Ir5Pt3

16.00 · 66.7%

5.00 · 20.8%

3.00 · 12.5%

能量与稳定性

凸包上方能量

0.1078

eV/atom

形成能

-0.7442

eV/atom

校正后总能量

-153.4347

原始总能量

-153.4347

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.6171

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C16_2_spg8

分解产物

Er7Ir3 Er5Ir3 Er2Pt

计算时间

2024-05-11 07:56:40.150712

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: agm008486563).

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 agm008486563
data_agm008486563
_cell_length_a     8.84626
_cell_length_b     8.84626
_cell_length_c     10.11291
_cell_angle_alpha  91.76986
_cell_angle_beta   91.76986
_cell_angle_gamma  51.36445
_cell_volume       617.82510
_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 0.86739 0.36416 0.58856 1.00000
  Er2 Er 0.48460 0.48460 0.38994 1.00000
  Er3 Er 0.62849 0.62849 0.12320 1.00000
  Er4 Er 0.96418 0.96418 0.39301 1.00000
  Er5 Er 0.98607 0.98607 0.79340 1.00000
  Er6 Er 0.36416 0.86739 0.58856 1.00000
  Er7 Er 0.03558 0.49998 0.29783 1.00000
  Er8 Er 0.49998 0.03558 0.29783 1.00000
  Er9 Er 0.13547 0.13547 0.07244 1.00000
  Er10 Er 0.80405 0.80405 0.59541 1.00000
  Er11 Er 0.52793 0.01813 0.89417 1.00000
  Er12 Er 0.01813 0.52793 0.89417 1.00000
  Er13 Er 0.30193 0.30193 0.60652 1.00000
  Er14 Er 0.70257 0.19253 0.10117 1.00000
  Er15 Er 0.48156 0.48156 0.81137 1.00000
  Er16 Er 0.19253 0.70257 0.10117 1.00000
  Ir1 Ir 0.87727 0.29266 0.28101 1.00000
  Ir2 Ir 0.66972 0.66972 0.41291 1.00000
  Ir3 Ir 0.29266 0.87727 0.28101 1.00000
  Ir4 Ir 0.16530 0.16530 0.77874 1.00000
  Ir5 Ir 0.32091 0.32091 0.08472 1.00000
  Pt1 Pt 0.81147 0.81147 0.11401 1.00000
  Pt2 Pt 0.67382 0.19440 0.60721 1.00000
  Pt3 Pt 0.19440 0.67382 0.60721 1.00000

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