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Ca3Ce2PmTe6

Alexandria ALEX

Alex-ID: agm004615446 · 空间群: C2/m (#12)

基础信息

化学式
Ca3Ce2PmTe6
Alex-ID
agm004615446
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
386.84
ų
晶胞参数 a
4.4606
Å
晶胞参数 b
9.0833
Å
晶胞参数 c
10.1229
Å
α 角
104.41
°
β 角
102.73
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Ce2PmTe6
Ca
3.00 · 25.0%
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-1.4768
eV/atom
校正后总能量
-59.1968
eV
原始总能量
-59.1968
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
17.5140
总磁矩
2.8311
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ce3PmTe4 CePmTe2 CaTe

计算时间

2022-06-26 16:04:54.936009

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: agm004615446).

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 agm004615446
data_agm004615446
_cell_length_a     4.46064
_cell_length_b     9.08329
_cell_length_c     10.12289
_cell_angle_alpha  104.40743
_cell_angle_beta   102.72810
_cell_angle_gamma  90.00000
_cell_volume       386.83842
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.83350 0.16632 0.66701 1.00000
  Ca3 Ca 0.16650 0.83368 0.33299 1.00000
  Ce1 Ce 0.83313 0.66666 0.66627 1.00000
  Ce2 Ce 0.16687 0.33334 0.33373 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33298 0.92070 0.66596 1.00000
  Te2 Te 0.66509 0.58660 0.33017 1.00000
  Te3 Te 0.66702 0.07930 0.33404 1.00000
  Te4 Te 0.99881 0.25092 0.99762 1.00000
  Te5 Te 0.00119 0.74908 0.00238 1.00000
  Te6 Te 0.33491 0.41340 0.66983 1.00000
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