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Tm2Zr5Sb3H2

Alexandria ALEX

Alex-ID: agm006392986 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Tm2Zr5Sb3H2
Alex-ID
agm006392986
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
240.03
ų
晶胞参数 a
13.2174
Å
晶胞参数 b
13.2174
Å
晶胞参数 c
13.2174
Å
α 角
161.19
°
β 角
161.19
°
γ 角
26.73
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2Zr5Sb3H2
Tm
2.00 · 16.7%
Zr
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.6937
eV/atom
校正后总能量
-78.8552
eV
原始总能量
-78.8552
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
8.2492
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D5_0_spg139

分解产物

TmZrSb Tm3ZrH8 Zr2Sb

计算时间

2024-03-03 21:36:07.384139

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: agm006392986).

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 agm006392986
data_agm006392986
_cell_length_a     13.21743
_cell_length_b     13.21743
_cell_length_c     13.21743
_cell_angle_alpha  161.18742
_cell_angle_beta   161.18742
_cell_angle_gamma  26.72733
_cell_volume       240.03023
_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 0.70278 0.70278 0.00000 1.00000
  Tm2 Tm 0.29722 0.29722 0.00000 1.00000
  Zr1 Zr 0.59171 0.09171 0.50000 1.00000
  Zr2 Zr 0.40829 0.90829 0.50000 1.00000
  Zr3 Zr 0.09171 0.59171 0.50000 1.00000
  Zr4 Zr 0.90829 0.40829 0.50000 1.00000
  Zr5 Zr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17721 0.17721 0.00000 1.00000
  Sb2 Sb 0.82279 0.82279 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41600 0.41600 0.00000 1.00000
  H2 H 0.58400 0.58400 0.00000 1.00000
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