Cs4Tb2Pr(GeO4)4

Alexandria ALEX

Alex-ID: agm010906166 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs4Tb2Pr(GeO4)4

Alex-ID

agm010906166

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

510.76

Å³

晶胞参数 a

7.2763

晶胞参数 b

7.2705

晶胞参数 c

10.6411

α 角

103.75

β 角

86.38

γ 角

110.88

组成

元素组成（原子分数）

组成信息

化学式

Cs4Tb2Pr(GeO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.1191

eV/atom

形成能

-2.4693

eV/atom

校正后总能量

-181.9472

原始总能量

-170.7106

电子结构

间接带隙

0.2901

直接带隙

0.2973

费米能级态密度

2.9754

总磁矩

3.1805

μB

其他信息

原型 ID

AB2C4D4E16_13_spg2

分解产物

Pr2GeO5 Cs3Tb(GeO3)3 Tb2GeO5 CsO3 Cs3PrGe2O7

计算时间

2024-06-24 11:36:25.623529

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: agm010906166).

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 agm010906166
data_agm010906166
_cell_length_a     7.27626
_cell_length_b     7.27050
_cell_length_c     10.64111
_cell_angle_alpha  103.75307
_cell_angle_beta   86.37917
_cell_angle_gamma  110.87555
_cell_volume       510.75928
_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 0.76932 0.06113 0.59713 1.00000
  Cs2 Cs 0.23068 0.93887 0.40287 1.00000
  Cs3 Cs 0.87785 0.20357 0.96490 1.00000
  Cs4 Cs 0.12215 0.79643 0.03510 1.00000
  Tb1 Tb 0.67607 0.46556 0.36726 1.00000
  Tb2 Tb 0.32393 0.53444 0.63274 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.25351 0.03145 0.75409 1.00000
  Ge2 Ge 0.74649 0.96855 0.24591 1.00000
  Ge3 Ge 0.84511 0.61764 0.70558 1.00000
  Ge4 Ge 0.15489 0.38236 0.29442 1.00000
  O1 O 0.34059 0.14578 0.91289 1.00000
  O2 O 0.65941 0.85422 0.08711 1.00000
  O3 O 0.25565 0.21684 0.66829 1.00000
  O4 O 0.74435 0.78316 0.33171 1.00000
  O5 O 0.36589 0.86404 0.66674 1.00000
  O6 O 0.63411 0.13596 0.33326 1.00000
  O7 O 0.98818 0.88477 0.75970 1.00000
  O8 O 0.01182 0.11523 0.24030 1.00000
  O9 O 0.65973 0.59482 0.59486 1.00000
  O10 O 0.34027 0.40518 0.40514 1.00000
  O11 O 0.99576 0.48571 0.61586 1.00000
  O12 O 0.00424 0.51429 0.38414 1.00000
  O13 O 0.75521 0.51725 0.83995 1.00000
  O14 O 0.24479 0.48275 0.16005 1.00000
  O15 O 0.70574 0.46818 0.15872 1.00000
  O16 O 0.29426 0.53182 0.84128 1.00000

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