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Ta4FeC

Alexandria ALEX

Alex-ID: agm003753198 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ta4FeC
Alex-ID
agm003753198
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
184.64
ų
晶胞参数 a
5.5050
Å
晶胞参数 b
6.1861
Å
晶胞参数 c
5.5746
Å
α 角
103.44
°
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
Ta4FeC
Ta
8.00 · 66.7%
Fe
2.00 · 16.7%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3193
eV/atom
形成能
-0.0486
eV/atom
校正后总能量
-130.7777
eV
原始总能量
-130.7777
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0603
eV
费米能级态密度
11.0767
总磁矩
0.0008
μB

其他信息

原型 ID

ABC4_1357_spg14

分解产物

Ta7Fe6 Ta2C Ta

计算时间

2022-04-18 07:48:38.936015

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: agm003753198).

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 agm003753198
data_agm003753198
_cell_length_a     5.50501
_cell_length_b     6.18608
_cell_length_c     5.57464
_cell_angle_alpha  103.44496
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.63835
_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
  Ta1 Ta 0.16010 0.70057 0.10279 1.00000
  Ta2 Ta 0.33990 0.20057 0.10279 1.00000
  Ta3 Ta 0.63511 0.62859 0.35655 1.00000
  Ta4 Ta 0.13511 0.87141 0.64345 1.00000
  Ta5 Ta 0.86489 0.12859 0.35655 1.00000
  Ta6 Ta 0.36489 0.37141 0.64345 1.00000
  Ta7 Ta 0.66010 0.79943 0.89721 1.00000
  Ta8 Ta 0.83990 0.29943 0.89721 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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