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TlV3Si2P6O25

Alexandria ALEX

Alex-ID: agm010885628 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
TlV3Si2P6O25
Alex-ID
agm010885628
元素数
5
位点数
74
空间群
P-31c (#163)
晶系
trigonal
体积
1,037.58
ų
晶胞参数 a
8.3375
Å
晶胞参数 b
8.3375
Å
晶胞参数 c
17.2353
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlV3Si2P6O25
Tl
2.00 · 2.7%
V
6.00 · 8.1%
Si
4.00 · 5.4%
P
12.00 · 16.2%
O
50.00 · 67.6%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-2.7022
eV/atom
校正后总能量
-593.9265
eV
原始总能量
-548.7200
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
16.9443
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C3D6E25_0_spg163

分解产物

VP2O7 TlVP2O7 SiO2

计算时间

2024-10-30 00:38:46.854276

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: agm010885628).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010885628
data_agm010885628
_cell_length_a     8.33753
_cell_length_b     8.33753
_cell_length_c     17.23525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1037.58448
_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
  Tl1 Tl 0.33333 0.66667 0.25000 1.00000
  Tl2 Tl 0.66667 0.33333 0.75000 1.00000
  V1 V 0.66667 0.33333 0.25000 1.00000
  V2 V 0.33333 0.66667 0.75000 1.00000
  V3 V 0.33333 0.66667 0.47666 1.00000
  V4 V 0.66667 0.33333 0.52334 1.00000
  V5 V 0.33333 0.66667 0.02334 1.00000
  V6 V 0.66667 0.33333 0.97666 1.00000
  Si1 Si 0.00000 0.00000 0.40727 1.00000
  Si2 Si 0.00000 0.00000 0.59273 1.00000
  Si3 Si 0.00000 0.00000 0.09273 1.00000
  Si4 Si 0.00000 0.00000 0.90727 1.00000
  P1 P 0.66675 0.05110 0.38983 1.00000
  P2 P 0.33325 0.94890 0.61017 1.00000
  P3 P 0.38435 0.33325 0.38983 1.00000
  P4 P 0.66675 0.61565 0.11017 1.00000
  P5 P 0.61565 0.66675 0.61017 1.00000
  P6 P 0.33325 0.38435 0.88983 1.00000
  P7 P 0.94890 0.61565 0.38983 1.00000
  P8 P 0.38435 0.05110 0.11017 1.00000
  P9 P 0.05110 0.38435 0.61017 1.00000
  P10 P 0.61565 0.94890 0.88983 1.00000
  P11 P 0.94890 0.33325 0.11017 1.00000
  P12 P 0.05110 0.66675 0.88983 1.00000
  O1 O 0.17000 0.19336 0.37361 1.00000
  O2 O 0.83000 0.80664 0.62639 1.00000
  O3 O 0.02336 0.83000 0.37361 1.00000
  O4 O 0.17000 0.97664 0.12639 1.00000
  O5 O 0.97664 0.17000 0.62639 1.00000
  O6 O 0.83000 0.02336 0.87361 1.00000
  O7 O 0.80664 0.97664 0.37361 1.00000
  O8 O 0.02336 0.19336 0.12639 1.00000
  O9 O 0.19336 0.02336 0.62639 1.00000
  O10 O 0.97664 0.80664 0.87361 1.00000
  O11 O 0.80664 0.83000 0.12639 1.00000
  O12 O 0.19336 0.17000 0.87361 1.00000
  O13 O 0.65755 0.13500 0.31205 1.00000
  O14 O 0.34245 0.86500 0.68795 1.00000
  O15 O 0.47745 0.34245 0.31205 1.00000
  O16 O 0.65755 0.52255 0.18795 1.00000
  O17 O 0.52255 0.65755 0.68795 1.00000
  O18 O 0.34245 0.47745 0.81205 1.00000
  O19 O 0.86500 0.52255 0.31205 1.00000
  O20 O 0.47745 0.13500 0.18795 1.00000
  O21 O 0.13500 0.47745 0.68795 1.00000
  O22 O 0.52255 0.86500 0.81205 1.00000
  O23 O 0.86500 0.34245 0.18795 1.00000
  O24 O 0.13500 0.65755 0.81205 1.00000
  O25 O 0.40538 0.52271 0.40675 1.00000
  O26 O 0.59462 0.47729 0.59325 1.00000
  O27 O 0.11733 0.59462 0.40675 1.00000
  O28 O 0.40538 0.88267 0.09325 1.00000
  O29 O 0.88267 0.40538 0.59325 1.00000
  O30 O 0.59462 0.11733 0.90675 1.00000
  O31 O 0.47729 0.88267 0.40675 1.00000
  O32 O 0.11733 0.52271 0.09325 1.00000
  O33 O 0.52271 0.11733 0.59325 1.00000
  O34 O 0.88267 0.47729 0.90675 1.00000
  O35 O 0.47729 0.59462 0.09325 1.00000
  O36 O 0.52271 0.40538 0.90675 1.00000
  O37 O 0.74625 0.19074 0.45642 1.00000
  O38 O 0.25375 0.80926 0.54358 1.00000
  O39 O 0.44449 0.25375 0.45642 1.00000
  O40 O 0.74625 0.55551 0.04358 1.00000
  O41 O 0.55551 0.74625 0.54358 1.00000
  O42 O 0.25375 0.44449 0.95642 1.00000
  O43 O 0.80926 0.55551 0.45642 1.00000
  O44 O 0.44449 0.19074 0.04358 1.00000
  O45 O 0.19074 0.44449 0.54358 1.00000
  O46 O 0.55551 0.80926 0.95642 1.00000
  O47 O 0.80926 0.25375 0.04358 1.00000
  O48 O 0.19074 0.74625 0.95642 1.00000
  O49 O 0.00000 0.00000 0.50000 1.00000
  O50 O 0.00000 0.00000 0.00000 1.00000
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