Nd7Tm3Th

Alexandria ALEX

Alex-ID: agm005986709 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Nd7Tm3Th

Alex-ID

agm005986709

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

779.44

Å³

晶胞参数 a

10.2937

晶胞参数 b

10.2901

晶胞参数 c

12.5915

α 角

115.03

β 角

65.01

γ 角

139.09

组成

元素组成（原子分数）

组成信息

化学式

Nd7Tm3Th

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.2027

eV/atom

形成能

0.1973

eV/atom

校正后总能量

-104.1457

原始总能量

-104.1457

电子结构

间接带隙

0.0000

直接带隙

0.0074

费米能级态密度

31.5708

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_304_spg15

分解产物

Tm2Th Nd NdTm2

计算时间

2023-08-12 07:25:17.112847

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: agm005986709).

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 agm005986709
data_agm005986709
_cell_length_a     10.29371
_cell_length_b     10.29009
_cell_length_c     12.59148
_cell_angle_alpha  115.03029
_cell_angle_beta   65.00548
_cell_angle_gamma  139.08979
_cell_volume       779.43593
_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 0.16884 0.84132 0.22552 1.00000
  Nd2 Nd 0.15994 0.83191 0.72552 1.00000
  Nd3 Nd 0.08832 0.41406 0.52094 1.00000
  Nd4 Nd 0.08966 0.42055 0.02720 1.00000
  Nd5 Nd 0.58535 0.91131 0.02112 1.00000
  Nd6 Nd 0.57920 0.91015 0.52726 1.00000
  Nd7 Nd 0.26958 0.26950 0.74998 1.00000
  Nd8 Nd 0.73042 0.73050 0.25002 1.00000
  Nd9 Nd 0.41465 0.08869 0.97887 1.00000
  Nd10 Nd 0.42080 0.08984 0.47274 1.00000
  Nd11 Nd 0.91034 0.57945 0.97280 1.00000
  Nd12 Nd 0.91168 0.58593 0.47905 1.00000
  Nd13 Nd 0.84006 0.16809 0.27448 1.00000
  Nd14 Nd 0.83116 0.15869 0.77448 1.00000
  Tm1 Tm 0.32811 0.66347 0.77247 1.00000
  Tm2 Tm 0.00000 1.00000 0.00000 1.00000
  Tm3 Tm 0.00000 1.00000 0.50000 1.00000
  Tm4 Tm 0.33545 0.67075 0.27246 1.00000
  Tm5 Tm 0.66455 0.32925 0.72754 1.00000
  Tm6 Tm 0.67189 0.33653 0.22753 1.00000
  Th1 Th 0.50000 0.50000 1.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000

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