Pm3Nd3Tl2Rh

Alexandria ALEX

Alex-ID: agm033706790 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Pm3Nd3Tl2Rh

Alex-ID

agm033706790

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

268.77

Å³

晶胞参数 a

8.9367

晶胞参数 b

8.9367

晶胞参数 c

3.8860

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Pm3Nd3Tl2Rh

3.00 · 33.3%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0279

eV/atom

形成能

-0.3636

eV/atom

校正后总能量

-43.9256

原始总能量

-43.9256

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.6290

总磁矩

-0.0002

μB

其他信息

原型 ID

AB2C3D3_46_spg189

分解产物

Nd4TlRh Nd5Tl3 Pm4TlRh Nd

计算时间

2025-02-28 16:02:36

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: agm033706790).

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 agm033706790
data_agm033706790
_cell_length_a     8.93670
_cell_length_b     8.93670
_cell_length_c     3.88600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.77401
_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
  Pm1 Pm 0.60120 0.60120 0.00000 1.00000
  Pm2 Pm 0.39880 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.39880 0.00000 1.00000
  Nd1 Nd 0.00000 0.75799 0.50000 1.00000
  Nd2 Nd 0.75799 0.00000 0.50000 1.00000
  Nd3 Nd 0.24201 0.24201 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000

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