Nd8Tm3Th2

Alexandria ALEX

Alex-ID: agm005648933 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd8Tm3Th2

Alex-ID

agm005648933

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

873.10

Å³

晶胞参数 a

13.0593

晶胞参数 b

6.2965

晶胞参数 c

17.3338

α 角

72.52

β 角

117.65

γ 角

136.16

组成

元素组成（原子分数）

组成信息

化学式

Nd8Tm3Th2

16.00 · 61.5%

6.00 · 23.1%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0479

eV/atom

形成能

0.0417

eV/atom

校正后总能量

-131.7916

原始总能量

-131.7916

电子结构

间接带隙

0.0000

直接带隙

0.0163

费米能级态密度

37.2386

总磁矩

0.0001

μB

其他信息

原型 ID

A2B3C8_479_spg2

分解产物

Tm2Th Nd Th

计算时间

2023-06-18 18:57:00.426695

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: agm005648933).

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 agm005648933
data_agm005648933
_cell_length_a     13.05931
_cell_length_b     6.29653
_cell_length_c     17.33381
_cell_angle_alpha  72.52490
_cell_angle_beta   117.64782
_cell_angle_gamma  136.16314
_cell_volume       873.09533
_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 0.64906 0.83634 0.96466 1.00000
  Nd2 Nd 0.45764 0.53843 0.38339 1.00000
  Nd3 Nd 0.92755 0.08269 0.76922 1.00000
  Nd4 Nd 0.61067 0.37517 0.85040 1.00000
  Nd5 Nd 0.42324 0.07062 0.27112 1.00000
  Nd6 Nd 0.80973 0.70021 0.42283 1.00000
  Nd7 Nd 0.15252 0.84347 0.46009 1.00000
  Nd8 Nd 0.96330 0.53882 0.88193 1.00000
  Nd9 Nd 0.03670 0.46118 0.11807 1.00000
  Nd10 Nd 0.84748 0.15653 0.53991 1.00000
  Nd11 Nd 0.07245 0.91731 0.23078 1.00000
  Nd12 Nd 0.57676 0.92938 0.72888 1.00000
  Nd13 Nd 0.38933 0.62483 0.14960 1.00000
  Nd14 Nd 0.19027 0.29979 0.57717 1.00000
  Nd15 Nd 0.54236 0.46157 0.61661 1.00000
  Nd16 Nd 0.35094 0.16366 0.03534 1.00000
  Tm1 Tm 0.73535 0.77678 0.19373 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.22707 0.76547 0.69579 1.00000
  Tm4 Tm 0.77293 0.23453 0.30421 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tm6 Tm 0.26465 0.22322 0.80627 1.00000
  Th1 Th 0.69196 0.30285 0.07723 1.00000
  Th2 Th 0.88379 0.61139 0.65293 1.00000
  Th3 Th 0.11621 0.38861 0.34707 1.00000
  Th4 Th 0.30804 0.69715 0.92277 1.00000

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