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Ac3DyIr2

Alexandria ALEX

Alex-ID: agm005688772 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3DyIr2
Alex-ID
agm005688772
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
421.45
ų
晶胞参数 a
4.3846
Å
晶胞参数 b
9.2134
Å
晶胞参数 c
11.0995
Å
α 角
78.53
°
β 角
78.61
°
γ 角
76.23
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3DyIr2
Ac
6.00 · 50.0%
Dy
2.00 · 16.7%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-0.5732
eV/atom
校正后总能量
-76.1802
eV
原始总能量
-76.1802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0479
eV
费米能级态密度
10.9237
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_986_spg12

分解产物

Dy5Ir3 Ac2Ir Ac

计算时间

2023-08-17 17:58:31.465730

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: agm005688772).

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 agm005688772
data_agm005688772
_cell_length_a     4.38455
_cell_length_b     9.21340
_cell_length_c     11.09948
_cell_angle_alpha  78.52798
_cell_angle_beta   78.60573
_cell_angle_gamma  76.23484
_cell_volume       421.45381
_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
  Ac1 Ac 0.05820 0.07904 0.80461 1.00000
  Ac2 Ac 0.94180 0.92096 0.19539 1.00000
  Ac3 Ac 0.68173 0.68155 0.95500 1.00000
  Ac4 Ac 0.31827 0.31845 0.04500 1.00000
  Ac5 Ac 0.81509 0.80748 0.56233 1.00000
  Ac6 Ac 0.18491 0.19252 0.43767 1.00000
  Dy1 Dy 0.44518 0.42014 0.68952 1.00000
  Dy2 Dy 0.55482 0.57986 0.31048 1.00000
  Ir1 Ir 0.87522 0.39396 0.85558 1.00000
  Ir2 Ir 0.12478 0.60604 0.14442 1.00000
  Ir3 Ir 0.62361 0.13143 0.62129 1.00000
  Ir4 Ir 0.37639 0.86857 0.37871 1.00000
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