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Tm3MnI3

Alexandria ALEX

Alex-ID: agm047804180 · 空间群: P2_1/m (#11)

基础信息

化学式
Tm3MnI3
Alex-ID
agm047804180
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
487.12
ų
晶胞参数 a
8.8406
Å
晶胞参数 b
3.9945
Å
晶胞参数 c
14.5730
Å
α 角
90.00
°
β 角
108.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3MnI3
Tm
6.00 · 42.9%
Mn
2.00 · 14.3%
I
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0281
eV/atom
形成能
-0.7894
eV/atom
校正后总能量
-65.5209
eV
原始总能量
-65.5209
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
5.6707
总磁矩
2.1020
μB

其他信息

原型 ID

AB3C3_714_spg11

分解产物

Tm2Mn2I Tm TmI3

计算时间

2025-03-05 07:23:05

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: agm047804180).

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 agm047804180
data_agm047804180
_cell_length_a     8.84059
_cell_length_b     3.99454
_cell_length_c     14.57295
_cell_angle_alpha  90.00000
_cell_angle_beta   108.81837
_cell_angle_gamma  90.00000
_cell_volume       487.12184
_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 0.23331 0.25000 0.89216 1.00000
  Tm2 Tm 0.76669 0.75000 0.10784 1.00000
  Tm3 Tm 0.65076 0.25000 0.89169 1.00000
  Tm4 Tm 0.34924 0.75000 0.10831 1.00000
  Tm5 Tm 0.64372 0.25000 0.26906 1.00000
  Tm6 Tm 0.35628 0.75000 0.73094 1.00000
  Mn1 Mn 0.53218 0.25000 0.05988 1.00000
  Mn2 Mn 0.46782 0.75000 0.94012 1.00000
  I1 I 0.07084 0.25000 0.13211 1.00000
  I2 I 0.92916 0.75000 0.86789 1.00000
  I3 I 0.55470 0.25000 0.65620 1.00000
  I4 I 0.44530 0.75000 0.34380 1.00000
  I5 I 0.07840 0.25000 0.65647 1.00000
  I6 I 0.92160 0.75000 0.34353 1.00000
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