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PmNd2SmTl4

Alexandria ALEX

Alex-ID: agm004807635 · 空间群: R-3m (#166)

基础信息

化学式
PmNd2SmTl4
Alex-ID
agm004807635
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
235.10
ų
晶胞参数 a
5.4966
Å
晶胞参数 b
5.4966
Å
晶胞参数 c
9.5291
Å
α 角
73.24
°
β 角
73.24
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmNd2SmTl4
Pm
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Tl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0059
eV/atom
形成能
-0.3829
eV/atom
校正后总能量
-31.5474
eV
原始总能量
-31.5474
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2659
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

PmNdTl2 NdSmTl2

计算时间

2023-01-27 09:25:53.264645

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: agm004807635).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004807635
data_agm004807635
_cell_length_a     5.49663
_cell_length_b     5.49663
_cell_length_c     9.52915
_cell_angle_alpha  73.23713
_cell_angle_beta   73.23713
_cell_angle_gamma  60.00000
_cell_volume       235.09890
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.74985 0.74985 0.75045 1.00000
  Nd2 Nd 0.25015 0.25015 0.24955 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37488 0.37488 0.87536 1.00000
  Tl2 Tl 0.87519 0.87519 0.37444 1.00000
  Tl3 Tl 0.12481 0.12481 0.62556 1.00000
  Tl4 Tl 0.62512 0.62512 0.12464 1.00000
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