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AcTb5Nd2Sm

Alexandria ALEX

Alex-ID: agm005165476 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
AcTb5Nd2Sm
Alex-ID
agm005165476
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
621.21
ų
晶胞参数 a
8.8686
Å
晶胞参数 b
8.8686
Å
晶胞参数 c
10.0850
Å
α 角
116.08
°
β 角
116.08
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcTb5Nd2Sm
Ac
2.00 · 11.1%
Tb
10.00 · 55.6%
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2528
eV/atom
形成能
0.2488
eV/atom
校正后总能量
-78.5974
eV
原始总能量
-78.5974
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
19.4807
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Tb5Sm Tb5Nd3 Tb4Nd3Sm Ac

计算时间

2023-01-16 12:41:02.821089

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: agm005165476).

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 agm005165476
data_agm005165476
_cell_length_a     8.86856
_cell_length_b     8.86856
_cell_length_c     10.08504
_cell_angle_alpha  116.08404
_cell_angle_beta   116.08404
_cell_angle_gamma  90.00000
_cell_volume       621.20768
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92720 0.42720 0.26591 1.00000
  Tb2 Tb 0.66129 0.16129 0.73409 1.00000
  Tb3 Tb 0.07280 0.57280 0.73409 1.00000
  Tb4 Tb 0.16129 0.07280 0.73409 1.00000
  Tb5 Tb 0.57280 0.66129 0.73409 1.00000
  Tb6 Tb 0.83871 0.92720 0.26591 1.00000
  Tb7 Tb 0.42720 0.33871 0.26591 1.00000
  Tb8 Tb 0.33871 0.83871 0.26591 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.11758 0.38242 0.00000 1.00000
  Nd2 Nd 0.61758 0.11758 0.00000 1.00000
  Nd3 Nd 0.38242 0.88242 1.00000 1.00000
  Nd4 Nd 0.88242 0.61758 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
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