Ac2Tm(PN3)2

Alexandria ALEX

Alex-ID: agm034096593 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac2Tm(PN3)2

Alex-ID

agm034096593

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

161.58

Å³

晶胞参数 a

5.7835

晶胞参数 b

5.7835

晶胞参数 c

6.6301

α 角

62.35

β 角

62.35

γ 角

59.56

组成

元素组成（原子分数）

组成信息

化学式

Ac2Tm(PN3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3738

eV/atom

校正后总能量

-86.3344

原始总能量

-86.3344

电子结构

间接带隙

0.0000

直接带隙

0.0038

费米能级态密度

3.5411

总磁矩

-0.0073

μB

其他信息

原型 ID

AB2C2D6_260_spg166

分解产物

Ac2Tm(PN3)2

计算时间

2024-09-05 02:15:16.106052

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: agm034096593).

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 agm034096593
data_agm034096593
_cell_length_a     5.78354
_cell_length_b     5.78354
_cell_length_c     6.63010
_cell_angle_alpha  62.35078
_cell_angle_beta   62.35078
_cell_angle_gamma  59.56387
_cell_volume       161.58448
_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
  Ac1 Ac 0.71793 0.71793 0.80263 1.00000
  Ac2 Ac 0.28207 0.28207 0.19737 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  P1 P 0.95798 0.95798 0.20215 1.00000
  P2 P 0.04202 0.04202 0.79785 1.00000
  N1 N 0.76838 0.76838 0.34746 1.00000
  N2 N 0.71810 0.19361 0.79334 1.00000
  N3 N 0.80639 0.28190 0.20666 1.00000
  N4 N 0.28190 0.80639 0.20666 1.00000
  N5 N 0.19361 0.71810 0.79334 1.00000
  N6 N 0.23162 0.23162 0.65254 1.00000

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