CsTmP3HO10

Alexandria ALEX

Alex-ID: agm006337128 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsTmP3HO10

Alex-ID

agm006337128

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

448.18

Å³

晶胞参数 a

6.9757

晶胞参数 b

7.7527

晶胞参数 c

8.8031

α 角

76.24

β 角

76.73

γ 角

81.91

组成

元素组成（原子分数）

组成信息

化学式

CsTmP3HO10

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

0.0100

eV/atom

形成能

-2.8739

eV/atom

校正后总能量

-240.7232

原始总能量

-226.6774

电子结构

间接带隙

5.4661

直接带隙

5.5249

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E10_16_spg2

分解产物

CsP2H5O8 CsTmP2O7 Tm(PO3)3 CsPO3

计算时间

2024-12-28 01:07:59

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: agm006337128).

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 agm006337128
data_agm006337128
_cell_length_a     6.97566
_cell_length_b     7.75267
_cell_length_c     8.80308
_cell_angle_alpha  76.23928
_cell_angle_beta   76.72512
_cell_angle_gamma  81.91153
_cell_volume       448.18125
_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 0.31327 0.28573 0.97983 1.00000
  Cs2 Cs 0.68673 0.71427 0.02017 1.00000
  Tm1 Tm 0.72781 0.62853 0.50861 1.00000
  Tm2 Tm 0.27219 0.37147 0.49139 1.00000
  P1 P 0.82113 0.31381 0.34426 1.00000
  P2 P 0.85236 0.24729 0.78828 1.00000
  P3 P 0.14764 0.75271 0.21172 1.00000
  P4 P 0.33972 0.95171 0.38374 1.00000
  P5 P 0.17887 0.68619 0.65574 1.00000
  P6 P 0.66028 0.04829 0.61626 1.00000
  H1 H 0.16767 0.77278 0.94487 1.00000
  H2 H 0.83233 0.22722 0.05513 1.00000
  O1 O 0.79043 0.17047 0.97330 1.00000
  O2 O 0.96400 0.37429 0.42633 1.00000
  O3 O 0.46715 0.16094 0.64250 1.00000
  O4 O 0.37576 0.56887 0.61863 1.00000
  O5 O 0.65867 0.84844 0.64751 1.00000
  O6 O 0.78271 0.10857 0.43691 1.00000
  O7 O 0.20227 0.92070 0.27059 1.00000
  O8 O 0.10575 0.68937 0.83028 1.00000
  O9 O 0.21729 0.89143 0.56309 1.00000
  O10 O 0.53285 0.83906 0.35750 1.00000
  O11 O 0.79773 0.07930 0.72941 1.00000
  O12 O 0.34133 0.15156 0.35249 1.00000
  O13 O 0.92751 0.74006 0.26778 1.00000
  O14 O 0.89425 0.31063 0.16972 1.00000
  O15 O 0.28231 0.58702 0.26257 1.00000
  O16 O 0.71769 0.41298 0.73743 1.00000
  O17 O 0.03600 0.62571 0.57367 1.00000
  O18 O 0.62424 0.43113 0.38137 1.00000
  O19 O 0.07249 0.25994 0.73222 1.00000
  O20 O 0.20957 0.82953 0.02670 1.00000

获取直接链接