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Nd3Tm8Th3

Alexandria ALEX

Alex-ID: agm005692444 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Nd3Tm8Th3
Alex-ID
agm005692444
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
449.67
ų
晶胞参数 a
5.6004
Å
晶胞参数 b
9.6313
Å
晶胞参数 c
9.6313
Å
α 角
102.37
°
β 角
73.12
°
γ 角
73.12
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Tm8Th3
Nd
3.00 · 21.4%
Tm
8.00 · 57.1%
Th
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1696
eV/atom
形成能
0.1574
eV/atom
校正后总能量
-70.1532
eV
原始总能量
-70.1532
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
19.8836
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tm2Th Nd NdTm2

计算时间

2023-06-29 10:59:47.575172

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: agm005692444).

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 agm005692444
data_agm005692444
_cell_length_a     5.60042
_cell_length_b     9.63126
_cell_length_c     9.63125
_cell_angle_alpha  102.37403
_cell_angle_beta   73.11704
_cell_angle_gamma  73.11703
_cell_volume       449.67494
_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 0.50000 1.00000
  Nd2 Nd 0.80752 0.19154 0.19154 1.00000
  Nd3 Nd 0.19248 0.80846 0.80846 1.00000
  Tm1 Tm 0.65755 0.11729 0.56709 1.00000
  Tm2 Tm 0.34245 0.88271 0.43291 1.00000
  Tm3 Tm 0.65755 0.56709 0.11729 1.00000
  Tm4 Tm 0.34245 0.43291 0.88271 1.00000
  Tm5 Tm 0.84148 0.76279 0.55507 1.00000
  Tm6 Tm 0.15852 0.23721 0.44493 1.00000
  Tm7 Tm 0.84148 0.55507 0.76279 1.00000
  Tm8 Tm 0.15852 0.44493 0.23721 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81317 0.18683 1.00000
  Th3 Th 1.00000 0.18683 0.81317 1.00000
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