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Ac3TlCuRh

Alexandria ALEX

Alex-ID: agm024453014 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ac3TlCuRh
Alex-ID
agm024453014
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
399.73
ų
晶胞参数 a
9.0062
Å
晶胞参数 b
4.3432
Å
晶胞参数 c
10.8396
Å
α 角
90.00
°
β 角
109.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3TlCuRh
Ac
6.00 · 50.0%
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0386
eV/atom
形成能
-0.3865
eV/atom
校正后总能量
-57.0440
eV
原始总能量
-57.0440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
9.1350
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD3_1_spg11

分解产物

AcTl Ac3Rh2 AcCu2

计算时间

2024-12-10 18:04:35

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: agm024453014).

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 agm024453014
data_agm024453014
_cell_length_a     9.00623
_cell_length_b     4.34315
_cell_length_c     10.83963
_cell_angle_alpha  90.00000
_cell_angle_beta   109.47882
_cell_angle_gamma  90.00000
_cell_volume       399.72913
_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 0.81317 0.25000 0.05121 1.00000
  Ac2 Ac 0.59319 0.75000 0.28549 1.00000
  Ac3 Ac 0.08255 0.75000 0.38059 1.00000
  Ac4 Ac 0.18683 0.75000 0.94879 1.00000
  Ac5 Ac 0.91745 0.25000 0.61941 1.00000
  Ac6 Ac 0.40681 0.25000 0.71451 1.00000
  Tl1 Tl 0.73931 0.75000 0.78170 1.00000
  Tl2 Tl 0.26069 0.25000 0.21830 1.00000
  Cu1 Cu 0.45919 0.25000 0.04141 1.00000
  Cu2 Cu 0.54081 0.75000 0.95859 1.00000
  Rh1 Rh 0.83040 0.25000 0.32865 1.00000
  Rh2 Rh 0.16960 0.75000 0.67135 1.00000
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