CsTbAs3HO10

Alexandria ALEX

Alex-ID: agm006337065 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsTbAs3HO10

Alex-ID

agm006337065

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

511.14

Å³

晶胞参数 a

7.2534

晶胞参数 b

8.1656

晶胞参数 c

9.1967

α 角

75.59

β 角

76.29

γ 角

82.63

组成

元素组成（原子分数）

组成信息

化学式

CsTbAs3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0176

eV/atom

形成能

-2.1579

eV/atom

校正后总能量

-213.5714

原始总能量

-199.5256

电子结构

间接带隙

3.2776

直接带隙

3.3175

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

ABCD3E10_16_spg2

分解产物

CsAs(HO2)2 CsAs3O8 TbAsO4

计算时间

2024-12-05 08:17:22

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: agm006337065).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006337065
data_agm006337065
_cell_length_a     7.25338
_cell_length_b     8.16557
_cell_length_c     9.19669
_cell_angle_alpha  75.58686
_cell_angle_beta   76.29400
_cell_angle_gamma  82.62686
_cell_volume       511.14132
_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
  Cs1 Cs 0.31583 0.28630 0.97551 1.00000
  Cs2 Cs 0.68417 0.71370 0.02449 1.00000
  Tb1 Tb 0.72221 0.62677 0.51008 1.00000
  Tb2 Tb 0.27779 0.37323 0.48992 1.00000
  As1 As 0.82929 0.31428 0.34040 1.00000
  As2 As 0.85254 0.25357 0.79054 1.00000
  As3 As 0.14746 0.74643 0.20946 1.00000
  As4 As 0.34382 0.96081 0.38030 1.00000
  As5 As 0.17071 0.68572 0.65960 1.00000
  As6 As 0.65618 0.03919 0.61970 1.00000
  H1 H 0.16931 0.76737 0.94457 1.00000
  H2 H 0.83069 0.23263 0.05543 1.00000
  O1 O 0.77908 0.17263 0.98866 1.00000
  O2 O 0.96809 0.37126 0.44325 1.00000
  O3 O 0.45323 0.16131 0.64648 1.00000
  O4 O 0.37989 0.56510 0.61344 1.00000
  O5 O 0.64993 0.82727 0.65984 1.00000
  O6 O 0.79039 0.09374 0.42730 1.00000
  O7 O 0.19635 0.93502 0.25851 1.00000
  O8 O 0.08972 0.67239 0.84861 1.00000
  O9 O 0.20961 0.90626 0.57270 1.00000
  O10 O 0.54677 0.83869 0.35352 1.00000
  O11 O 0.80365 0.06498 0.74149 1.00000
  O12 O 0.35007 0.17273 0.34016 1.00000
  O13 O 0.91219 0.72448 0.26347 1.00000
  O14 O 0.91028 0.32761 0.15139 1.00000
  O15 O 0.30014 0.57975 0.26255 1.00000
  O16 O 0.69986 0.42025 0.73745 1.00000
  O17 O 0.03191 0.62874 0.55675 1.00000
  O18 O 0.62011 0.43490 0.38656 1.00000
  O19 O 0.08781 0.27552 0.73653 1.00000
  O20 O 0.22092 0.82737 0.01134 1.00000

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