Ti4(Fe8Pt3)3

Alexandria ALEX

Alex-ID: agm008603382 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ti4(Fe8Pt3)3

Alex-ID

agm008603382

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

489.21

Å³

晶胞参数 a

6.4368

晶胞参数 b

6.5966

晶胞参数 c

12.5592

α 角

77.93

β 角

93.89

γ 角

71.46

组成

元素组成（原子分数）

组成信息

化学式

Ti4(Fe8Pt3)3

4.00 · 10.8%

24.00 · 64.9%

9.00 · 24.3%

能量与稳定性

凸包上方能量

0.1497

eV/atom

形成能

-0.1613

eV/atom

校正后总能量

-295.4444

原始总能量

-295.4444

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

28.6137

总磁矩

61.0461

μB

其他信息

原型 ID

A4B9C24_5_spg2

分解产物

TiFePt2 Ti2FePt5 Fe

计算时间

2024-06-28 12:08:56.293198

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: agm008603382).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008603382
data_agm008603382
_cell_length_a     6.43675
_cell_length_b     6.59660
_cell_length_c     12.55917
_cell_angle_alpha  77.92879
_cell_angle_beta   93.88799
_cell_angle_gamma  71.46233
_cell_volume       489.20824
_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
  Ti1 Ti 0.57739 0.11452 0.14213 1.00000
  Ti2 Ti 0.42261 0.88548 0.85787 1.00000
  Ti3 Ti 0.80479 0.44408 0.16435 1.00000
  Ti4 Ti 0.19521 0.55592 0.83565 1.00000
  Fe1 Fe 0.35105 0.79329 0.11595 1.00000
  Fe2 Fe 0.64895 0.20671 0.88405 1.00000
  Fe3 Fe 0.32232 0.71969 0.33749 1.00000
  Fe4 Fe 0.67768 0.28031 0.66251 1.00000
  Fe5 Fe 0.54445 0.03543 0.36655 1.00000
  Fe6 Fe 0.45555 0.96457 0.63345 1.00000
  Fe7 Fe 0.34174 0.26072 0.73460 1.00000
  Fe8 Fe 0.65826 0.73928 0.26540 1.00000
  Fe9 Fe 0.11069 0.38946 0.31357 1.00000
  Fe10 Fe 0.88931 0.61054 0.68643 1.00000
  Fe11 Fe 0.88276 0.07339 0.29105 1.00000
  Fe12 Fe 0.11724 0.92661 0.70895 1.00000
  Fe13 Fe 0.14019 0.48576 0.08420 1.00000
  Fe14 Fe 0.85981 0.51424 0.91580 1.00000
  Fe15 Fe 0.92631 0.14408 0.05388 1.00000
  Fe16 Fe 0.07369 0.85592 0.94612 1.00000
  Fe17 Fe 0.23561 0.63463 0.60465 1.00000
  Fe18 Fe 0.76439 0.36537 0.39535 1.00000
  Fe19 Fe 0.97751 0.22721 0.80828 1.00000
  Fe20 Fe 0.02249 0.77279 0.19172 1.00000
  Fe21 Fe 0.44982 0.41784 0.24207 1.00000
  Fe22 Fe 0.55018 0.58216 0.75793 1.00000
  Fe23 Fe 0.22626 0.09712 0.21132 1.00000
  Fe24 Fe 0.77374 0.90288 0.78868 1.00000
  Pt1 Pt 0.40398 0.34090 0.47982 1.00000
  Pt2 Pt 0.59602 0.65910 0.52018 1.00000
  Pt3 Pt 0.27936 0.17361 0.97408 1.00000
  Pt4 Pt 0.72064 0.82639 0.02592 1.00000
  Pt5 Pt 0.02925 0.31025 0.58215 1.00000
  Pt6 Pt 0.97075 0.68975 0.41785 1.00000
  Pt7 Pt 0.19277 0.01109 0.45139 1.00000
  Pt8 Pt 0.80723 0.98891 0.54861 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000

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