Tb2Nd3Sm8

Alexandria ALEX

Alex-ID: agm005608983 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb2Nd3Sm8

Alex-ID

agm005608983

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

879.39

Å³

晶胞参数 a

15.8161

晶胞参数 b

10.9094

晶胞参数 c

17.4816

α 角

87.66

β 角

93.04

γ 角

163.02

组成

元素组成（原子分数）

组成信息

化学式

Tb2Nd3Sm8

4.00 · 15.4%

6.00 · 23.1%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0196

eV/atom

形成能

0.0175

eV/atom

校正后总能量

-122.2857

原始总能量

-122.2857

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

38.5734

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_542_spg2

分解产物

NdSm5 Tb4Nd3Sm

计算时间

2023-06-16 11:46:30.300697

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: agm005608983).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005608983
data_agm005608983
_cell_length_a     15.81612
_cell_length_b     10.90936
_cell_length_c     17.48159
_cell_angle_alpha  87.65509
_cell_angle_beta   93.03900
_cell_angle_gamma  163.01522
_cell_volume       879.39146
_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
  Tb1 Tb 0.34463 0.92059 0.03798 1.00000
  Tb2 Tb 0.15536 0.07939 0.46202 1.00000
  Tb3 Tb 0.84464 0.92061 0.53798 1.00000
  Tb4 Tb 0.65537 0.07941 0.96202 1.00000
  Nd1 Nd 0.42096 0.45867 0.26959 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.92088 0.45857 0.76957 1.00000
  Nd4 Nd 0.07912 0.54143 0.23043 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.57904 0.54133 0.73041 1.00000
  Sm1 Sm 0.69321 0.84840 0.07659 1.00000
  Sm2 Sm 0.80687 0.15170 0.42342 1.00000
  Sm3 Sm 0.27160 0.38778 0.80800 1.00000
  Sm4 Sm 0.61511 0.30644 0.84695 1.00000
  Sm5 Sm 0.11521 0.30655 0.34696 1.00000
  Sm6 Sm 0.77164 0.38782 0.30801 1.00000
  Sm7 Sm 0.46436 0.23513 0.38534 1.00000
  Sm8 Sm 0.96433 0.23507 0.88532 1.00000
  Sm9 Sm 0.03567 0.76493 0.11468 1.00000
  Sm10 Sm 0.53564 0.76487 0.61466 1.00000
  Sm11 Sm 0.72840 0.61222 0.19200 1.00000
  Sm12 Sm 0.88479 0.69345 0.65304 1.00000
  Sm13 Sm 0.38489 0.69356 0.15305 1.00000
  Sm14 Sm 0.22836 0.61218 0.69199 1.00000
  Sm15 Sm 0.19313 0.84830 0.57658 1.00000
  Sm16 Sm 0.30679 0.15160 0.92341 1.00000

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