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Ac2TlGeIr

Alexandria ALEX

Alex-ID: agm005000736 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ac2TlGeIr
Alex-ID
agm005000736
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
305.04
ų
晶胞参数 a
4.5391
Å
晶胞参数 b
8.4748
Å
晶胞参数 c
9.5915
Å
α 角
124.23
°
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
Ac2TlGeIr
Ac
4.00 · 40.0%
Tl
2.00 · 20.0%
Ge
2.00 · 20.0%
Ir
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0810
eV/atom
形成能
-0.5611
eV/atom
校正后总能量
-53.7339
eV
原始总能量
-53.7339
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
4.7666
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1727_spg63

分解产物

Ac2Ir AcGeIr Ac4Ge3 Ac3Tl5

计算时间

2022-07-04 07:27:07.466320

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: agm005000736).

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 agm005000736
data_agm005000736
_cell_length_a     4.53907
_cell_length_b     8.47480
_cell_length_c     9.59146
_cell_angle_alpha  124.23338
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.03963
_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 0.75000 0.74693 0.66136 1.00000
  Ac2 Ac 0.75000 0.74457 0.08259 1.00000
  Ac3 Ac 0.25000 0.25307 0.33864 1.00000
  Ac4 Ac 0.25000 0.25543 0.91741 1.00000
  Tl1 Tl 0.25000 0.73172 0.36515 1.00000
  Tl2 Tl 0.75000 0.26828 0.63485 1.00000
  Ge1 Ge 0.25000 0.54379 0.77062 1.00000
  Ge2 Ge 0.75000 0.45621 0.22938 1.00000
  Ir1 Ir 0.25000 0.90589 0.95256 1.00000
  Ir2 Ir 0.75000 0.09411 0.04744 1.00000
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