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SrCu3(H3Ir)4

Alexandria ALEX

Alex-ID: agm006720186 · 空间群: P1 (#1)

基础信息

化学式
SrCu3(H3Ir)4
Alex-ID
agm006720186
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
199.37
ų
晶胞参数 a
5.3041
Å
晶胞参数 b
5.8864
Å
晶胞参数 c
6.6969
Å
α 角
92.18
°
β 角
96.83
°
γ 角
105.65
°

组成

元素组成(原子分数)
组成信息
化学式
SrCu3(H3Ir)4
Sr
1.00 · 5.0%
Cu
3.00 · 15.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1535
eV/atom
形成能
-0.0557
eV/atom
校正后总能量
-89.6046
eV
原始总能量
-89.6046
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
3.7921
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_300_spg1

分解产物

SrH6Ir CuH6Ir Ir Cu

计算时间

2024-02-23 13:07:39

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: agm006720186).

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 agm006720186
data_agm006720186
_cell_length_a     5.30415
_cell_length_b     5.88641
_cell_length_c     6.69688
_cell_angle_alpha  92.17650
_cell_angle_beta   96.83250
_cell_angle_gamma  105.64982
_cell_volume       199.37376
_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
  Sr1 Sr 0.13822 0.90348 0.06076 1.00000
  Cu1 Cu 0.11122 0.49824 0.47932 1.00000
  Cu2 Cu 0.69948 0.68528 0.46723 1.00000
  Cu3 Cu 0.97807 0.37180 0.81973 1.00000
  H1 H 0.70372 0.43061 0.63114 1.00000
  H2 H 0.66254 0.62761 0.21872 1.00000
  H3 H 0.51625 0.71422 0.92093 1.00000
  H4 H 0.06542 0.79607 0.48661 1.00000
  H5 H 0.35614 0.18466 0.38911 1.00000
  H6 H 0.09557 0.47298 0.21939 1.00000
  H7 H 0.43999 0.30577 0.01911 1.00000
  H8 H 0.83843 0.97952 0.68244 1.00000
  H9 H 0.82414 0.17000 0.00438 1.00000
  H10 H 0.42610 0.64917 0.61346 1.00000
  H11 H 0.40903 0.01300 0.68519 1.00000
  H12 H 0.73784 0.12718 0.27911 1.00000
  Ir1 Ir 0.47660 0.46757 0.79424 1.00000
  Ir2 Ir 0.76789 0.39013 0.14109 1.00000
  Ir3 Ir 0.12010 0.07456 0.57523 1.00000
  Ir4 Ir 0.63323 0.13817 0.51282 1.00000
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