Cs2TmAsCO7

Alexandria ALEX

Alex-ID: agm010902457 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Cs2TmAsCO7

Alex-ID

agm010902457

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

508.86

Å³

晶胞参数 a

7.4661

晶胞参数 b

6.3218

晶胞参数 c

10.7853

α 角

88.39

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

Cs2TmAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0295

eV/atom

形成能

-2.4591

eV/atom

校正后总能量

-168.5492

原始总能量

-158.7171

电子结构

间接带隙

3.5515

直接带隙

3.5749

费米能级态密度

0.0000

总磁矩

0.0820

μB

其他信息

原型 ID

ABCD2E7_8_spg11

分解产物

Cs3Tm(AsO4)2 CsTm(CO3)2

计算时间

2024-04-06 21:24:04

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: agm010902457).

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 agm010902457
data_agm010902457
_cell_length_a     7.46608
_cell_length_b     6.32183
_cell_length_c     10.78533
_cell_angle_alpha  88.38935
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.85839
_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 0.01441 0.25780 0.71363 1.00000
  Cs2 Cs 0.48559 0.25780 0.71363 1.00000
  Cs3 Cs 0.98559 0.74220 0.28637 1.00000
  Cs4 Cs 0.51441 0.74220 0.28637 1.00000
  Tm1 Tm 0.75000 0.78275 0.87386 1.00000
  Tm2 Tm 0.25000 0.21725 0.12614 1.00000
  As1 As 0.25000 0.73083 0.93980 1.00000
  As2 As 0.75000 0.26917 0.06020 1.00000
  C1 C 0.75000 0.74531 0.62212 1.00000
  C2 C 0.25000 0.25469 0.37788 1.00000
  O1 O 0.25000 0.27944 0.49324 1.00000
  O2 O 0.75000 0.93122 0.67445 1.00000
  O3 O 0.75000 0.58331 0.70334 1.00000
  O4 O 0.44297 0.78386 0.85730 1.00000
  O5 O 0.05703 0.78386 0.85730 1.00000
  O6 O 0.75000 0.11373 0.93057 1.00000
  O7 O 0.25000 0.46514 0.98384 1.00000
  O8 O 0.75000 0.53486 0.01616 1.00000
  O9 O 0.25000 0.88627 0.06943 1.00000
  O10 O 0.94297 0.21614 0.14270 1.00000
  O11 O 0.55703 0.21614 0.14270 1.00000
  O12 O 0.25000 0.41669 0.29666 1.00000
  O13 O 0.25000 0.06878 0.32555 1.00000
  O14 O 0.75000 0.72056 0.50676 1.00000

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