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Pr5Ti2AgS5O7

Alexandria ALEX

Alex-ID: agm010922075 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Pr5Ti2AgS5O7
Alex-ID
agm010922075
元素数
5
位点数
80
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,422.12
ų
晶胞参数 a
3.9474
Å
晶胞参数 b
18.4241
Å
晶胞参数 c
19.5540
Å
α 角
90.00
°
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
Pr5Ti2AgS5O7
Pr
20.00 · 25.0%
Ti
8.00 · 10.0%
Ag
4.00 · 5.0%
S
20.00 · 25.0%
O
28.00 · 35.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.0068
eV/atom
校正后总能量
-632.1620
eV
原始总能量
-599.2287
eV

电子结构

间接带隙
1.5257
eV
直接带隙
1.5257
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5D5E7_0_spg62

分解产物

Pr5Ti2AgS5O7

计算时间

2025-01-29 03:46:46

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: agm010922075).

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 agm010922075
data_agm010922075
_cell_length_a     3.94742
_cell_length_b     18.42406
_cell_length_c     19.55405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1422.11786
_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
  Pr1 Pr 0.25000 0.78774 0.18943 1.00000
  Pr2 Pr 0.75000 0.00101 0.39323 1.00000
  Pr3 Pr 0.25000 0.96978 0.81827 1.00000
  Pr4 Pr 0.25000 0.53022 0.31827 1.00000
  Pr5 Pr 0.25000 0.99899 0.60677 1.00000
  Pr6 Pr 0.25000 0.71226 0.68943 1.00000
  Pr7 Pr 0.75000 0.69539 0.04133 1.00000
  Pr8 Pr 0.75000 0.21226 0.81057 1.00000
  Pr9 Pr 0.25000 0.50101 0.10677 1.00000
  Pr10 Pr 0.75000 0.03022 0.18173 1.00000
  Pr11 Pr 0.25000 0.62382 0.51128 1.00000
  Pr12 Pr 0.25000 0.87618 0.01128 1.00000
  Pr13 Pr 0.75000 0.28774 0.31057 1.00000
  Pr14 Pr 0.75000 0.49899 0.89323 1.00000
  Pr15 Pr 0.75000 0.12382 0.98872 1.00000
  Pr16 Pr 0.25000 0.30461 0.95867 1.00000
  Pr17 Pr 0.75000 0.80461 0.54133 1.00000
  Pr18 Pr 0.75000 0.46978 0.68173 1.00000
  Pr19 Pr 0.75000 0.37618 0.48872 1.00000
  Pr20 Pr 0.25000 0.19539 0.45867 1.00000
  Ti1 Ti 0.75000 0.66916 0.37752 1.00000
  Ti2 Ti 0.25000 0.33084 0.62248 1.00000
  Ti3 Ti 0.25000 0.11320 0.30384 1.00000
  Ti4 Ti 0.75000 0.61320 0.19616 1.00000
  Ti5 Ti 0.25000 0.38680 0.80384 1.00000
  Ti6 Ti 0.75000 0.88680 0.69616 1.00000
  Ti7 Ti 0.25000 0.16916 0.12248 1.00000
  Ti8 Ti 0.75000 0.83084 0.87752 1.00000
  Ag1 Ag 0.75000 0.34760 0.13870 1.00000
  Ag2 Ag 0.25000 0.84760 0.36130 1.00000
  Ag3 Ag 0.25000 0.65240 0.86130 1.00000
  Ag4 Ag 0.75000 0.15240 0.63870 1.00000
  S1 S 0.75000 0.45862 0.22093 1.00000
  S2 S 0.75000 0.72195 0.81314 1.00000
  S3 S 0.25000 0.38242 0.37132 1.00000
  S4 S 0.25000 0.27805 0.18686 1.00000
  S5 S 0.75000 0.96696 0.93320 1.00000
  S6 S 0.75000 0.61758 0.62868 1.00000
  S7 S 0.75000 0.88242 0.12868 1.00000
  S8 S 0.25000 0.22195 0.68686 1.00000
  S9 S 0.25000 0.11758 0.87132 1.00000
  S10 S 0.75000 0.41031 0.02546 1.00000
  S11 S 0.25000 0.58969 0.97454 1.00000
  S12 S 0.25000 0.54138 0.77907 1.00000
  S13 S 0.25000 0.91031 0.47454 1.00000
  S14 S 0.75000 0.77805 0.31314 1.00000
  S15 S 0.75000 0.08969 0.52546 1.00000
  S16 S 0.25000 0.03304 0.06680 1.00000
  S17 S 0.25000 0.95862 0.27907 1.00000
  S18 S 0.75000 0.04138 0.72093 1.00000
  S19 S 0.75000 0.53304 0.43320 1.00000
  S20 S 0.25000 0.46696 0.56680 1.00000
  O1 O 0.25000 0.74540 0.57101 1.00000
  O2 O 0.25000 0.29163 0.83063 1.00000
  O3 O 0.75000 0.80454 0.97010 1.00000
  O4 O 0.25000 0.59700 0.19957 1.00000
  O5 O 0.75000 0.09700 0.30043 1.00000
  O6 O 0.25000 0.90300 0.69957 1.00000
  O7 O 0.25000 0.84613 0.88090 1.00000
  O8 O 0.75000 0.40300 0.80043 1.00000
  O9 O 0.25000 0.65387 0.38090 1.00000
  O10 O 0.75000 0.70837 0.16937 1.00000
  O11 O 0.75000 0.60507 0.29483 1.00000
  O12 O 0.25000 0.19546 0.02990 1.00000
  O13 O 0.75000 0.92386 0.60510 1.00000
  O14 O 0.75000 0.57614 0.10510 1.00000
  O15 O 0.75000 0.25460 0.42899 1.00000
  O16 O 0.75000 0.24540 0.92899 1.00000
  O17 O 0.75000 0.89493 0.79483 1.00000
  O18 O 0.25000 0.75460 0.07101 1.00000
  O19 O 0.75000 0.34613 0.61910 1.00000
  O20 O 0.25000 0.30454 0.52990 1.00000
  O21 O 0.25000 0.42386 0.89490 1.00000
  O22 O 0.25000 0.39493 0.70517 1.00000
  O23 O 0.75000 0.79163 0.66937 1.00000
  O24 O 0.25000 0.10507 0.20517 1.00000
  O25 O 0.75000 0.15387 0.11910 1.00000
  O26 O 0.25000 0.20837 0.33063 1.00000
  O27 O 0.25000 0.07614 0.39490 1.00000
  O28 O 0.75000 0.69546 0.47010 1.00000
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