NdThMn2(Al8Cu3)2

Alexandria ALEX

Alex-ID: agm010637396 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

NdThMn2(Al8Cu3)2

Alex-ID

agm010637396

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

423.73

Å³

晶胞参数 a

6.8866

晶胞参数 b

6.8866

晶胞参数 c

12.7406

α 角

89.85

β 角

89.85

γ 角

44.53

组成

元素组成（原子分数）

组成信息

化学式

NdThMn2(Al8Cu3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.2119

eV/atom

形成能

-0.1082

eV/atom

校正后总能量

-118.2355

原始总能量

-118.2355

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

12.2443

总磁矩

4.2348

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

NdAl7Cu5 ThAl6Cu7 Th(MnAl5)2 ThAl3Cu Mn4Al11

计算时间

2024-05-28 05:51:50.043365

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: agm010637396).

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 agm010637396
data_agm010637396
_cell_length_a     6.88658
_cell_length_b     6.88658
_cell_length_c     12.74056
_cell_angle_alpha  89.85061
_cell_angle_beta   89.85061
_cell_angle_gamma  44.53038
_cell_volume       423.73004
_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 0.50154 0.50154 0.50188 1.00000
  Th1 Th 0.00338 0.00338 0.00343 1.00000
  Mn1 Mn 0.67276 0.67276 0.67327 1.00000
  Mn2 Mn 0.16969 0.16969 0.16891 1.00000
  Al1 Al 0.62342 0.62342 0.87540 1.00000
  Al2 Al 0.12656 0.12656 0.37168 1.00000
  Al3 Al 0.87355 0.87355 0.62529 1.00000
  Al4 Al 0.37383 0.37383 0.12474 1.00000
  Al5 Al 0.12057 0.12057 0.62126 1.00000
  Al6 Al 0.62056 0.62056 0.12011 1.00000
  Al7 Al 0.38500 0.38500 0.88477 1.00000
  Al8 Al 0.88222 0.88222 0.38246 1.00000
  Al9 Al 0.74828 0.25287 0.74851 1.00000
  Al10 Al 0.24779 0.75315 0.24799 1.00000
  Al11 Al 0.25287 0.74828 0.74851 1.00000
  Al12 Al 0.75315 0.24779 0.24799 1.00000
  Al13 Al 0.50025 0.99491 0.50075 1.00000
  Al14 Al 0.00101 0.49635 0.00029 1.00000
  Al15 Al 0.99491 0.50025 0.50075 1.00000
  Al16 Al 0.49635 0.00101 0.00029 1.00000
  Cu1 Cu 0.32323 0.32323 0.67687 1.00000
  Cu2 Cu 0.82318 0.82318 0.17571 1.00000
  Cu3 Cu 0.17683 0.17683 0.82378 1.00000
  Cu4 Cu 0.67605 0.67605 0.32264 1.00000
  Cu5 Cu 0.82653 0.82653 0.82685 1.00000
  Cu6 Cu 0.32656 0.32656 0.32585 1.00000

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