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Ca2TbP3Pt7

Alexandria ALEX

Alex-ID: agm020024971 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Ca2TbP3Pt7
Alex-ID
agm020024971
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
232.72
ų
晶胞参数 a
14.0151
Å
晶胞参数 b
14.0151
Å
晶胞参数 c
14.0151
Å
α 角
163.09
°
β 角
163.09
°
γ 角
24.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2TbP3Pt7
Ca
2.00 · 15.4%
Tb
1.00 · 7.7%
P
3.00 · 23.1%
Pt
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0190
eV/atom
校正后总能量
-80.7295
eV
原始总能量
-80.7295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0990
eV
费米能级态密度
4.0158
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D7_19_spg119

分解产物

Ca2TbP3Pt7

计算时间

2024-12-20 07:27:34

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: agm020024971).

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 agm020024971
data_agm020024971
_cell_length_a     14.01505
_cell_length_b     14.01505
_cell_length_c     14.01505
_cell_angle_alpha  163.09496
_cell_angle_beta   163.09496
_cell_angle_gamma  23.99569
_cell_volume       232.71601
_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 0.33111 0.33111 0.00000 1.00000
  Ca2 Ca 0.66889 0.66889 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  P1 P 0.12513 0.12513 0.00000 1.00000
  P2 P 0.87487 0.87487 0.00000 1.00000
  P3 P 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.07721 0.57721 0.50000 1.00000
  Pt2 Pt 0.57838 0.07838 0.50000 1.00000
  Pt3 Pt 0.92162 0.42162 0.50000 1.00000
  Pt4 Pt 0.42279 0.92279 0.50000 1.00000
  Pt5 Pt 0.20917 0.20917 0.00000 1.00000
  Pt6 Pt 0.79083 0.79083 0.00000 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
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