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Ca2TiP3Ir7

Alexandria ALEX

Alex-ID: agm020080436 · 空间群: I-4m2 (#119)

基础信息

化学式
Ca2TiP3Ir7
Alex-ID
agm020080436
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
212.13
ų
晶胞参数 a
13.7081
Å
晶胞参数 b
13.7081
Å
晶胞参数 c
13.7081
Å
α 角
163.32
°
β 角
163.32
°
γ 角
23.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2TiP3Ir7
Ca
2.00 · 15.4%
Ti
1.00 · 7.7%
P
3.00 · 23.1%
Ir
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
-0.7876
eV/atom
校正后总能量
-100.3946
eV
原始总能量
-100.3946
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
8.4164
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D7_19_spg119

分解产物

CaTiP2Ir5 Ca4P7Ir8 CaIr2

计算时间

2025-01-01 03:28:57

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: agm020080436).

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 agm020080436
data_agm020080436
_cell_length_a     13.70809
_cell_length_b     13.70809
_cell_length_c     13.70809
_cell_angle_alpha  163.32132
_cell_angle_beta   163.32132
_cell_angle_gamma  23.67203
_cell_volume       212.13244
_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 0.08815 0.58815 0.50000 1.00000
  Ca2 Ca 0.41185 0.91185 0.50000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  P1 P 0.87164 0.37164 0.50000 1.00000
  P2 P 0.62836 0.12836 0.50000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.82131 0.82131 0.00000 1.00000
  Ir2 Ir 0.32005 0.32005 0.00000 1.00000
  Ir3 Ir 0.67995 0.67995 0.00000 1.00000
  Ir4 Ir 0.17869 0.17869 0.00000 1.00000
  Ir5 Ir 0.95936 0.45936 0.50000 1.00000
  Ir6 Ir 0.54064 0.04064 0.50000 1.00000
  Ir7 Ir 0.75000 0.25000 0.50000 1.00000
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