Be2Tl2Co(O3F4)2

Alexandria ALEX

Alex-ID: agm006221002 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Be2Tl2Co(O3F4)2

Alex-ID

agm006221002

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

565.60

Å³

晶胞参数 a

9.9856

晶胞参数 b

5.8881

晶胞参数 c

10.0550

α 角

73.08

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

Be2Tl2Co(O3F4)2

4.00 · 10.5%

2.00 · 5.3%

12.00 · 31.6%

16.00 · 42.1%

能量与稳定性

凸包上方能量

0.3784

eV/atom

形成能

-1.7339

eV/atom

校正后总能量

-186.7336

原始总能量

-174.5581

电子结构

间接带隙

0.4764

直接带隙

0.4819

费米能级态密度

0.7292

总磁矩

14.0000

μB

其他信息

原型 ID

AB2C2D6E8_5_spg14

分解产物

TlOF Co(OF)2 TlO4F BeF2

计算时间

2024-02-12 17:25:09

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: agm006221002).

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 agm006221002
data_agm006221002
_cell_length_a     9.98565
_cell_length_b     5.88809
_cell_length_c     10.05500
_cell_angle_alpha  73.07935
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       565.60363
_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
  Be1 Be 0.38024 0.83076 0.86799 1.00000
  Be2 Be 0.61976 0.16924 0.13201 1.00000
  Be3 Be 0.88024 0.16924 0.63201 1.00000
  Be4 Be 0.11976 0.83076 0.36799 1.00000
  Tl1 Tl 0.72695 0.78354 0.92257 1.00000
  Tl2 Tl 0.27305 0.21646 0.07743 1.00000
  Tl3 Tl 0.22695 0.21646 0.57743 1.00000
  Tl4 Tl 0.77305 0.78354 0.42257 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  O1 O 0.45298 0.80217 0.43753 1.00000
  O2 O 0.54702 0.19783 0.56247 1.00000
  O3 O 0.95298 0.19783 0.06247 1.00000
  O4 O 0.04702 0.80217 0.93753 1.00000
  O5 O 0.11098 0.35960 0.90845 1.00000
  O6 O 0.88902 0.64040 0.09155 1.00000
  O7 O 0.61098 0.64040 0.59155 1.00000
  O8 O 0.38902 0.35960 0.40845 1.00000
  O9 O 0.39543 0.39443 0.65375 1.00000
  O10 O 0.60457 0.60557 0.34625 1.00000
  O11 O 0.89543 0.60557 0.84625 1.00000
  O12 O 0.10457 0.39443 0.15375 1.00000
  F1 F 0.29080 0.87332 0.73431 1.00000
  F2 F 0.70920 0.12668 0.26569 1.00000
  F3 F 0.79080 0.12668 0.76569 1.00000
  F4 F 0.20920 0.87332 0.23431 1.00000
  F5 F 0.53278 0.83928 0.82230 1.00000
  F6 F 0.46722 0.16072 0.17770 1.00000
  F7 F 0.03278 0.16072 0.67770 1.00000
  F8 F 0.96722 0.83928 0.32230 1.00000
  F9 F 0.14398 0.04595 0.42995 1.00000
  F10 F 0.85602 0.95405 0.57005 1.00000
  F11 F 0.64398 0.95405 0.07005 1.00000
  F12 F 0.35602 0.04595 0.92995 1.00000
  F13 F 0.34984 0.59362 0.97826 1.00000
  F14 F 0.65016 0.40638 0.02174 1.00000
  F15 F 0.84984 0.40638 0.52174 1.00000
  F16 F 0.15016 0.59362 0.47826 1.00000

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