Tm2NiSnH

Alexandria ALEX

Alex-ID: agm007631372 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Tm2NiSnH

Alex-ID

agm007631372

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

189.49

Å³

晶胞参数 a

4.0337

晶胞参数 b

5.8797

晶胞参数 c

8.4394

α 角

71.21

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

Tm2NiSnH

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0814

eV/atom

形成能

-0.6188

eV/atom

校正后总能量

-50.1269

原始总能量

-50.1269

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.7580

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_1555_spg11

分解产物

Tm2Ni2Sn TmH2 TmNiSn Tm5Sn3

计算时间

2024-03-06 03:20:36.325847

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: agm007631372).

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

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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 agm007631372
data_agm007631372
_cell_length_a     4.03367
_cell_length_b     5.87969
_cell_length_c     8.43938
_cell_angle_alpha  71.21230
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.49000
_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 0.75000 0.31447 0.90605 1.00000
  Tm2 Tm 0.75000 0.77273 0.44367 1.00000
  Tm3 Tm 0.25000 0.68553 0.09395 1.00000
  Tm4 Tm 0.25000 0.22727 0.55633 1.00000
  Ni1 Ni 0.25000 0.63253 0.70146 1.00000
  Ni2 Ni 0.75000 0.36747 0.29854 1.00000
  Sn1 Sn 0.25000 0.13604 0.20881 1.00000
  Sn2 Sn 0.75000 0.86396 0.79119 1.00000
  H1 H 0.25000 0.34630 0.78265 1.00000
  H2 H 0.75000 0.65370 0.21735 1.00000

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