导航

HEAS Data Platform · 材料科学计算数据库

CePm8Tm5

Alexandria ALEX

Alex-ID: agm006113501 · 空间群: I-4 (#82)

基础信息

化学式
CePm8Tm5
Alex-ID
agm006113501
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
465.27
ų
晶胞参数 a
8.4698
Å
晶胞参数 b
8.4698
Å
晶胞参数 c
8.4698
Å
α 角
111.93
°
β 角
111.93
°
γ 角
104.65
°

组成

元素组成(原子分数)
组成信息
化学式
CePm8Tm5
Ce
1.00 · 7.1%
Pm
8.00 · 57.1%
Tm
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.2650
eV/atom
形成能
0.2606
eV/atom
校正后总能量
-62.6477
eV
原始总能量
-62.6477
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
25.5694
总磁矩
-0.0220
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

PmTm2 Ce Pm

计算时间

2023-08-14 15:07:53.427595

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: agm006113501).

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 agm006113501
data_agm006113501
_cell_length_a     8.46978
_cell_length_b     8.46978
_cell_length_c     8.46978
_cell_angle_alpha  111.93499
_cell_angle_beta   111.93499
_cell_angle_gamma  104.64867
_cell_volume       465.27158
_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
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.16642 0.43811 0.10333 1.00000
  Pm2 Pm 0.93691 0.83358 0.27169 1.00000
  Pm3 Pm 0.72276 0.46803 0.39554 1.00000
  Pm4 Pm 0.67278 0.27724 0.74527 1.00000
  Pm5 Pm 0.53197 0.92751 0.25473 1.00000
  Pm6 Pm 0.56189 0.66522 0.72831 1.00000
  Pm7 Pm 0.33478 0.06309 0.89667 1.00000
  Pm8 Pm 0.07249 0.32722 0.60446 1.00000
  Tm1 Tm 0.03734 0.72251 0.90603 1.00000
  Tm2 Tm 0.86869 0.96266 0.68516 1.00000
  Tm3 Tm 0.81648 0.13131 0.09397 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.27749 0.18352 0.31484 1.00000
获取直接链接