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KSr3TmP3O12F

Alexandria ALEX

Alex-ID: agm010367609 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
KSr3TmP3O12F
Alex-ID
agm010367609
元素数
6
位点数
84
空间群
P1 (#1)
晶系
triclinic
体积
1,197.54
ų
晶胞参数 a
9.7501
Å
晶胞参数 b
9.7688
Å
晶胞参数 c
14.4547
Å
α 角
90.02
°
β 角
90.13
°
γ 角
119.56
°

组成

元素组成（原子分数）
组成信息
化学式
KSr3TmP3O12F
K
4.00 · 4.8%
Sr
12.00 · 14.3%
Tm
4.00 · 4.8%
P
12.00 · 14.3%
O
48.00 · 57.1%
F
4.00 · 4.8%

能量与稳定性

凸包上方能量
0.0197
eV/atom
形成能
-3.3619
eV/atom
校正后总能量
-633.5668
eV
原始总能量
-599.8569
eV

电子结构

间接带隙
5.1298
eV
直接带隙
5.1298
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD3E3F12_2_spg1

分解产物

K3Tm(PO4)2 K2TmF5 TmPO4 Sr5P3O12F

计算时间

2024-08-08 18:28:00.809198

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: agm010367609).

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 agm010367609
data_agm010367609
_cell_length_a     9.75006
_cell_length_b     9.76881
_cell_length_c     14.45468
_cell_angle_alpha  90.02337
_cell_angle_beta   90.12786
_cell_angle_gamma  119.56123
_cell_volume       1197.53872
_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
  K1 K 0.67511 0.33476 0.00018 1.00000
  K2 K 0.66163 0.33066 0.49985 1.00000
  K3 K 0.33709 0.67263 0.75232 1.00000
  K4 K 0.33369 0.67544 0.24775 1.00000
  Sr1 Sr 0.68561 0.33572 0.74997 1.00000
  Sr2 Sr 0.98810 0.74257 0.62395 1.00000
  Sr3 Sr 0.98918 0.74672 0.12245 1.00000
  Sr4 Sr 0.21816 0.97642 0.37138 1.00000
  Sr5 Sr 0.75852 0.01036 0.61942 1.00000
  Sr6 Sr 0.75955 0.00287 0.12165 1.00000
  Sr7 Sr 0.01654 0.23901 0.87097 1.00000
  Sr8 Sr 0.01253 0.26025 0.37165 1.00000
  Sr9 Sr 0.34213 0.67668 0.50156 1.00000
  Sr10 Sr 0.33904 0.67193 0.99910 1.00000
  Sr11 Sr 0.73882 0.73931 0.87444 1.00000
  Sr12 Sr 0.72673 0.73919 0.37505 1.00000
  Tm1 Tm 0.25569 0.25688 0.61712 1.00000
  Tm2 Tm 0.24934 0.25427 0.13026 1.00000
  Tm3 Tm 0.66565 0.30973 0.24870 1.00000
  Tm4 Tm 0.25773 0.00183 0.87643 1.00000
  P1 P 0.38111 0.35375 0.87878 1.00000
  P2 P 0.38597 0.35872 0.36948 1.00000
  P3 P 0.63511 0.02494 0.87623 1.00000
  P4 P 0.63057 0.03953 0.37006 1.00000
  P5 P 0.98351 0.61659 0.87596 1.00000
  P6 P 0.96821 0.60937 0.37182 1.00000
  P7 P 0.04001 0.39260 0.62377 1.00000
  P8 P 0.02892 0.38841 0.12499 1.00000
  P9 P 0.35689 0.98728 0.63232 1.00000
  P10 P 0.36469 0.98605 0.12239 1.00000
  P11 P 0.60549 0.62730 0.62794 1.00000
  P12 P 0.60827 0.61598 0.13330 1.00000
  O1 O 0.32879 0.24190 0.96606 1.00000
  O2 O 0.33420 0.25710 0.46010 1.00000
  O3 O 0.30180 0.23250 0.79671 1.00000
  O4 O 0.28864 0.24402 0.28782 1.00000
  O5 O 0.56149 0.44329 0.86581 1.00000
  O6 O 0.56454 0.42472 0.34652 1.00000
  O7 O 0.43929 0.17141 0.63468 1.00000
  O8 O 0.45841 0.17002 0.14037 1.00000
  O9 O 0.69197 0.53163 0.63197 1.00000
  O10 O 0.68610 0.51182 0.15151 1.00000
  O11 O 0.51929 0.09376 0.87149 1.00000
  O12 O 0.52492 0.11841 0.35756 1.00000
  O13 O 0.90530 0.64416 0.96156 1.00000
  O14 O 0.91428 0.65322 0.78815 1.00000
  O15 O 0.95045 0.70999 0.29458 1.00000
  O16 O 0.89575 0.63570 0.46070 1.00000
  O17 O 0.93888 0.44160 0.86904 1.00000
  O18 O 0.87489 0.43103 0.34203 1.00000
  O19 O 0.85906 0.31185 0.62863 1.00000
  O20 O 0.84796 0.31409 0.13786 1.00000
  O21 O 0.74932 0.09249 0.95986 1.00000
  O22 O 0.74032 0.08346 0.78795 1.00000
  O23 O 0.74144 0.10559 0.45481 1.00000
  O24 O 0.73633 0.09937 0.28054 1.00000
  O25 O 0.25310 0.92519 0.72160 1.00000
  O26 O 0.24798 0.92299 0.54563 1.00000
  O27 O 0.25176 0.90895 0.20433 1.00000
  O28 O 0.26208 0.94810 0.03240 1.00000
  O29 O 0.16609 0.73002 0.88279 1.00000
  O30 O 0.14400 0.66147 0.38703 1.00000
  O31 O 0.11546 0.57330 0.62149 1.00000
  O32 O 0.10639 0.56743 0.10936 1.00000
  O33 O 0.10580 0.33434 0.70447 1.00000
  O34 O 0.09970 0.33996 0.53646 1.00000
  O35 O 0.07526 0.31107 0.04438 1.00000
  O36 O 0.10431 0.34943 0.20928 1.00000
  O37 O 0.47559 0.92628 0.62692 1.00000
  O38 O 0.47637 0.91750 0.11006 1.00000
  O39 O 0.31466 0.46726 0.88609 1.00000
  O40 O 0.35038 0.49438 0.37951 1.00000
  O41 O 0.53988 0.84394 0.88377 1.00000
  O42 O 0.53078 0.85988 0.37723 1.00000
  O43 O 0.42284 0.51277 0.62616 1.00000
  O44 O 0.42581 0.50774 0.11934 1.00000
  O45 O 0.65548 0.74349 0.71034 1.00000
  O46 O 0.64417 0.73395 0.21315 1.00000
  O47 O 0.64497 0.73102 0.53902 1.00000
  O48 O 0.67515 0.71935 0.04518 1.00000
  F1 F 0.97529 0.99530 0.38749 1.00000
  F2 F 0.02075 0.97723 0.88239 1.00000
  F3 F 0.03224 0.03052 0.62303 1.00000
  F4 F 0.03072 0.02626 0.13357 1.00000
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