RbTaCr(O2F)2

Alexandria ALEX

Alex-ID: agm010868985 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

RbTaCr(O2F)2

Alex-ID

agm010868985

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

278.93

Å³

晶胞参数 a

7.2450

晶胞参数 b

7.2450

晶胞参数 c

7.3624

α 角

60.82

β 角

60.82

γ 角

90.42

组成

元素组成（原子分数）

组成信息

化学式

RbTaCr(O2F)2

2.00 · 11.1%

8.00 · 44.4%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.1023

eV/atom

形成能

-2.8544

eV/atom

校正后总能量

-141.6139

原始总能量

-131.9696

电子结构

间接带隙

0.9369

直接带隙

0.9505

费米能级态密度

-0.0778

总磁矩

3.9996

μB

其他信息

原型 ID

ABCD2E4_3_spg5

分解产物

Rb2Cr2O7 TaCrO4 Cr2O3 Rb2Ta2(OF2)3

计算时间

2024-07-12 14:17:34.578329

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: agm010868985).

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 agm010868985
data_agm010868985
_cell_length_a     7.24504
_cell_length_b     7.24504
_cell_length_c     7.36240
_cell_angle_alpha  60.81640
_cell_angle_beta   60.81640
_cell_angle_gamma  90.41999
_cell_volume       278.92803
_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
  Rb1 Rb 0.86763 0.13237 0.50000 1.00000
  Rb2 Rb 0.12038 0.87962 0.00000 1.00000
  Ta1 Ta 0.47593 0.49328 0.26621 1.00000
  Ta2 Ta 0.50672 0.52407 0.73379 1.00000
  Cr1 Cr 0.50840 0.99085 0.25532 1.00000
  Cr2 Cr 0.00915 0.49160 0.74468 1.00000
  O1 O 0.58281 0.82992 0.48109 1.00000
  O2 O 0.56041 0.81552 0.13284 1.00000
  O3 O 0.18448 0.43959 0.86716 1.00000
  O4 O 0.42725 0.57275 0.00000 1.00000
  O5 O 0.56577 0.43423 0.50000 1.00000
  O6 O 0.17008 0.41719 0.51891 1.00000
  O7 O 0.80793 0.55234 0.65711 1.00000
  O8 O 0.44766 0.19207 0.34289 1.00000
  F1 F 0.18499 0.81501 0.50000 1.00000
  F2 F 0.82768 0.57374 0.99765 1.00000
  F3 F 0.42626 0.17232 0.00235 1.00000
  F4 F 0.82666 0.17334 0.00000 1.00000

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