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Tm3Ni4B4C3

Alexandria ALEX

Alex-ID: agm016567953 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Tm3Ni4B4C3
Alex-ID
agm016567953
元素数
4
位点数
14
空间群
I4/mmm (#139)
晶系
tetragonal
体积
157.83
ų
晶胞参数 a
13.0530
Å
晶胞参数 b
13.0530
Å
晶胞参数 c
13.0530
Å
α 角
164.55
°
β 角
164.55
°
γ 角
21.92
°

组成

元素组成（原子分数）
组成信息
化学式
Tm3Ni4B4C3
Tm
3.00 · 21.4%
Ni
4.00 · 28.6%
B
4.00 · 28.6%
C
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5407
eV/atom
校正后总能量
-98.5013
eV
原始总能量
-98.5013
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
3.7691
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4D4_7_spg139

分解产物

Tm3Ni4B4C3

计算时间

2024-09-14 13:26:47.231234

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: agm016567953).

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 agm016567953
data_agm016567953
_cell_length_a     13.05295
_cell_length_b     13.05295
_cell_length_c     13.05295
_cell_angle_alpha  164.54880
_cell_angle_beta   164.54880
_cell_angle_gamma  21.91855
_cell_volume       157.82586
_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 0.29821 0.29821 0.00000 1.00000
  Tm2 Tm 0.70179 0.70179 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60121 0.10121 0.50000 1.00000
  Ni2 Ni 0.39879 0.89879 0.50000 1.00000
  Ni3 Ni 0.89879 0.39879 0.50000 1.00000
  Ni4 Ni 0.10121 0.60121 0.50000 1.00000
  B1 B 0.14692 0.14692 0.00000 1.00000
  B2 B 0.44170 0.44170 0.00000 1.00000
  B3 B 0.85308 0.85308 0.00000 1.00000
  B4 B 0.55830 0.55830 0.00000 1.00000
  C1 C 0.20514 0.20514 0.00000 1.00000
  C2 C 0.79486 0.79486 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
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