Tm4Al16Fe3

Alexandria ALEX

Alex-ID: agm005586907 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Tm4Al16Fe3

Alex-ID

agm005586907

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

400.69

Å³

晶胞参数 a

5.9967

晶胞参数 b

5.9967

晶胞参数 c

11.1425

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm4Al16Fe3

4.00 · 17.4%

16.00 · 69.6%

3.00 · 13.0%

能量与稳定性

凸包上方能量

0.0323

eV/atom

形成能

-0.3971

eV/atom

校正后总能量

-112.3367

原始总能量

-112.3367

电子结构

间接带隙

0.0000

直接带隙

0.0213

费米能级态密度

11.8311

总磁矩

0.6541

μB

其他信息

原型 ID

A3B4C16_6_spg123

分解产物

Al13Fe4 TmAl2 Tm(Al2Fe)4

计算时间

2023-06-09 01:43:45.362597

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: agm005586907).

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 agm005586907
data_agm005586907
_cell_length_a     5.99667
_cell_length_b     5.99667
_cell_length_c     11.14255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.68706
_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
  Tm1 Tm 0.50000 0.00000 0.80848 1.00000
  Tm2 Tm 0.00000 0.50000 0.19152 1.00000
  Tm3 Tm 0.00000 0.50000 0.80848 1.00000
  Tm4 Tm 0.50000 0.00000 0.19152 1.00000
  Al1 Al 0.00000 0.00000 0.78837 1.00000
  Al2 Al 0.27536 0.27536 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.80470 1.00000
  Al4 Al 0.72464 0.27536 0.00000 1.00000
  Al5 Al 0.50000 0.50000 0.19530 1.00000
  Al6 Al 0.72464 0.72464 0.00000 1.00000
  Al7 Al 0.00000 0.00000 0.21163 1.00000
  Al8 Al 0.75117 0.75117 0.61534 1.00000
  Al9 Al 0.75117 0.24883 0.38466 1.00000
  Al10 Al 0.24883 0.24883 0.61534 1.00000
  Al11 Al 0.24883 0.75117 0.38466 1.00000
  Al12 Al 0.27536 0.72464 0.00000 1.00000
  Al13 Al 0.75117 0.75117 0.38466 1.00000
  Al14 Al 0.75117 0.24883 0.61534 1.00000
  Al15 Al 0.24883 0.24883 0.38466 1.00000
  Al16 Al 0.24883 0.75117 0.61534 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000

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