NdSm7Tm3

Alexandria ALEX

Alex-ID: agm005964534 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

NdSm7Tm3

Alex-ID

agm005964534

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

758.65

Å³

晶胞参数 a

9.9309

晶胞参数 b

9.9309

晶胞参数 c

8.7513

α 角

90.00

β 角

90.00

γ 角

118.48

组成

元素组成（原子分数）

组成信息

化学式

NdSm7Tm3

2.00 · 9.1%

14.00 · 63.6%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.2902

eV/atom

形成能

0.2879

eV/atom

校正后总能量

-96.1697

原始总能量

-96.1696

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

35.5176

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_210_spg63

分解产物

NdSmTm4 Nd6SmTm2 Sm

计算时间

2023-08-12 05:39:34.349986

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: agm005964534).

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 agm005964534
data_agm005964534
_cell_length_a     9.93086
_cell_length_b     9.93086
_cell_length_c     8.75133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.47713
_cell_volume       758.64860
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.10227 0.76611 0.25000 1.00000
  Sm2 Sm 0.23389 0.89773 0.75000 1.00000
  Sm3 Sm 0.10129 0.40000 0.43014 1.00000
  Sm4 Sm 0.10129 0.40000 0.06986 1.00000
  Sm5 Sm 0.60000 0.89871 0.93014 1.00000
  Sm6 Sm 0.60000 0.89871 0.56986 1.00000
  Sm7 Sm 0.25015 0.25015 0.75000 1.00000
  Sm8 Sm 0.74985 0.74985 0.25000 1.00000
  Sm9 Sm 0.40000 0.10129 0.06986 1.00000
  Sm10 Sm 0.40000 0.10129 0.43014 1.00000
  Sm11 Sm 0.89871 0.60000 0.93014 1.00000
  Sm12 Sm 0.89871 0.60000 0.56986 1.00000
  Sm13 Sm 0.76611 0.10227 0.25000 1.00000
  Sm14 Sm 0.89773 0.23389 0.75000 1.00000
  Tm1 Tm 0.26465 0.59769 0.75000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.40231 0.73535 0.25000 1.00000
  Tm5 Tm 0.59769 0.26465 0.75000 1.00000
  Tm6 Tm 0.73535 0.40231 0.25000 1.00000

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