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Tm2MnNi7P3

Alexandria ALEX

Alex-ID: agm019928892 · 空间群: I-4m2 (#119)

基础信息

化学式
Tm2MnNi7P3
Alex-ID
agm019928892
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
178.52
ų
晶胞参数 a
12.4763
Å
晶胞参数 b
12.4763
Å
晶胞参数 c
12.4763
Å
α 角
162.35
°
β 角
162.35
°
γ 角
25.06
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2MnNi7P3
Tm
2.00 · 15.4%
Mn
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0281
eV/atom
形成能
-0.7403
eV/atom
校正后总能量
-84.4539
eV
原始总能量
-84.4539
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
7.6216
总磁矩
4.6510
μB

其他信息

原型 ID

AB2C3D7_19_spg119

分解产物

Mn3Ni5 TmNi5 Tm8Ni18P11 Tm(Ni2P)2

计算时间

2024-09-30 12:26:18.923957

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: agm019928892).

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 agm019928892
data_agm019928892
_cell_length_a     12.47626
_cell_length_b     12.47626
_cell_length_c     12.47626
_cell_angle_alpha  162.34806
_cell_angle_beta   162.34806
_cell_angle_gamma  25.06438
_cell_volume       178.51828
_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 0.08798 0.58798 0.50000 1.00000
  Tm2 Tm 0.41202 0.91202 0.50000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.81869 0.81869 0.00000 1.00000
  Ni2 Ni 0.31928 0.31928 0.00000 1.00000
  Ni3 Ni 0.68072 0.68072 0.00000 1.00000
  Ni4 Ni 0.18130 0.18130 0.00000 1.00000
  Ni5 Ni 0.95891 0.45891 0.50000 1.00000
  Ni6 Ni 0.54109 0.04109 0.50000 1.00000
  Ni7 Ni 0.75000 0.25000 0.50000 1.00000
  P1 P 0.86741 0.36741 0.50000 1.00000
  P2 P 0.63259 0.13259 0.50000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
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