TmNpAl16(CrNi3)2

Alexandria ALEX

Alex-ID: agm010482148 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TmNpAl16(CrNi3)2

Alex-ID

agm010482148

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

399.53

Å³

晶胞参数 a

4.9392

晶胞参数 b

6.6659

晶胞参数 c

12.5125

α 角

90.27

β 角

90.73

γ 角

104.09

组成

元素组成（原子分数）

组成信息

化学式

TmNpAl16(CrNi3)2

1.00 · 3.8%

16.00 · 61.5%

2.00 · 7.7%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.1968

eV/atom

形成能

-0.2703

eV/atom

校正后总能量

-138.3198

原始总能量

-138.3198

电子结构

间接带隙

0.0000

直接带隙

0.0101

费米能级态密度

20.7688

总磁矩

8.9951

μB

其他信息

原型 ID

ABC2D6E16_8_spg1

分解产物

Al3Cr4 Al3Ni2 Tm4(Al8Ni3)3 NpAl2 Np6Al39Cr8

计算时间

2024-07-01 13:37:54.177831

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: agm010482148).

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 agm010482148
data_agm010482148
_cell_length_a     4.93919
_cell_length_b     6.66588
_cell_length_c     12.51253
_cell_angle_alpha  90.27430
_cell_angle_beta   90.72732
_cell_angle_gamma  104.08562
_cell_volume       399.53185
_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
  Tm1 Tm 0.16106 0.03541 0.50065 1.00000
  Np1 Np 0.09806 0.02333 0.99568 1.00000
  Al1 Al 0.53717 0.82222 0.12419 1.00000
  Al2 Al 0.82231 0.66677 0.61600 1.00000
  Al3 Al 0.47044 0.34441 0.32141 1.00000
  Al4 Al 0.69328 0.21600 0.85527 1.00000
  Al5 Al 0.83588 0.67048 0.38371 1.00000
  Al6 Al 0.47275 0.78832 0.87267 1.00000
  Al7 Al 0.73425 0.22523 0.14740 1.00000
  Al8 Al 0.03381 0.34840 0.68067 1.00000
  Al9 Al 0.63067 0.99763 0.35933 1.00000
  Al10 Al 0.16762 0.00381 0.75150 1.00000
  Al11 Al 0.10893 0.99031 0.24167 1.00000
  Al12 Al 0.64783 0.00153 0.64176 1.00000
  Al13 Al 0.73410 0.30536 0.50090 1.00000
  Al14 Al 0.57898 0.48311 0.00321 1.00000
  Al15 Al 0.29088 0.55894 0.49460 1.00000
  Al16 Al 0.09549 0.54803 0.01339 1.00000
  Cr1 Cr 0.30628 0.67376 0.29571 1.00000
  Cr2 Cr 0.89078 0.61906 0.82421 1.00000
  Ni1 Ni 0.97043 0.32386 0.32763 1.00000
  Ni2 Ni 0.26866 0.38157 0.85044 1.00000
  Ni3 Ni 0.82899 0.59553 0.18507 1.00000
  Ni4 Ni 0.33157 0.68692 0.68383 1.00000
  Ni5 Ni 0.26530 0.35694 0.15194 1.00000
  Ni6 Ni 0.52448 0.33310 0.67713 1.00000

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