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Ba2Tm2O5

Alexandria ALEX

Alex-ID: agm003316751 · 空间群: C2/m (#12)

基础信息

化学式
Ba2Tm2O5
Alex-ID
agm003316751
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
168.39
ų
晶胞参数 a
4.3834
Å
晶胞参数 b
6.6306
Å
晶胞参数 c
6.5466
Å
α 角
109.15
°
β 角
90.00
°
γ 角
109.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Tm2O5
Ba
2.00 · 22.2%
Tm
2.00 · 22.2%
O
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0619
eV/atom
形成能
-3.4778
eV/atom
校正后总能量
-68.8794
eV
原始总能量
-65.3679
eV

电子结构

间接带隙
3.1658
eV
直接带隙
3.2078
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_244_spg12

分解产物

Ba3Tm4O9 BaO

计算时间

2022-01-20 13:04:25.831121

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: agm003316751).

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 agm003316751
data_agm003316751
_cell_length_a     4.38343
_cell_length_b     6.63061
_cell_length_c     6.54658
_cell_angle_alpha  109.14731
_cell_angle_beta   90.00000
_cell_angle_gamma  109.30186
_cell_volume       168.38631
_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
  Ba1 Ba 0.38417 0.76833 0.67751 1.00000
  Ba2 Ba 0.61583 0.23167 0.32249 1.00000
  Tm1 Tm 0.14563 0.29127 0.87679 1.00000
  Tm2 Tm 0.85437 0.70873 0.12321 1.00000
  O1 O 0.33011 0.66023 0.05362 1.00000
  O2 O 0.66989 0.33977 0.94638 1.00000
  O3 O 0.15244 0.30488 0.56128 1.00000
  O4 O 0.84756 0.69512 0.43872 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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