Cs3Zr3(PO4)5
Alexandria ALEXAlex-ID: agm008683103 · 空间群: Pbcm (#57)
基础信息
化学式
Cs3Zr3(PO4)5
Alex-ID
agm008683103
元素数
4
位点数
124
空间群
Pbcm (#57)
晶系
orthorhombic
体积
2,055.46
ų
晶胞参数 a
6.6820
Å
晶胞参数 b
15.7949
Å
晶胞参数 c
19.4752
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
Cs3Zr3(PO4)5
Cs
12.00 · 9.7%
Zr
12.00 · 9.7%
P
20.00 · 16.1%
O
80.00 · 64.5%
能量与稳定性
凸包上方能量
0.0056
eV/atom
形成能
-3.1100
eV/atom
校正后总能量
-1,003.3529
eV
原始总能量
-947.1697
eV
电子结构
间接带隙
4.3340
eV
直接带隙
4.3807
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A3B3C5D20_0_spg29
分解产物
CsZr2(PO4)3 Cs2Zr(PO4)2
计算时间
2024-10-26 16:56:08.634101
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: agm008683103).
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 agm008683103
data_agm008683103
_cell_length_a 6.68203
_cell_length_b 15.79495
_cell_length_c 19.47521
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2055.45975
_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
Cs1 Cs 0.85068 0.47091 0.34761 1.00000
Cs2 Cs 0.14932 0.02909 0.84761 1.00000
Cs3 Cs 0.85068 0.52909 0.15239 1.00000
Cs4 Cs 0.81047 0.25000 0.17287 1.00000
Cs5 Cs 0.81047 0.75000 0.32713 1.00000
Cs6 Cs 0.14932 0.97091 0.65239 1.00000
Cs7 Cs 0.85068 0.97091 0.15239 1.00000
Cs8 Cs 0.14932 0.47091 0.84761 1.00000
Cs9 Cs 0.85068 0.02909 0.34761 1.00000
Cs10 Cs 0.14932 0.52909 0.65239 1.00000
Cs11 Cs 0.18953 0.25000 0.67287 1.00000
Cs12 Cs 0.18953 0.75000 0.82713 1.00000
Zr1 Zr 0.74369 0.37082 0.54849 1.00000
Zr2 Zr 0.25631 0.37082 0.04849 1.00000
Zr3 Zr 0.24574 0.75000 0.14755 1.00000
Zr4 Zr 0.75426 0.75000 0.64755 1.00000
Zr5 Zr 0.74369 0.62918 0.95151 1.00000
Zr6 Zr 0.25631 0.12918 0.04849 1.00000
Zr7 Zr 0.25631 0.87082 0.45151 1.00000
Zr8 Zr 0.24574 0.25000 0.35245 1.00000
Zr9 Zr 0.74369 0.87082 0.95151 1.00000
Zr10 Zr 0.25631 0.62918 0.45151 1.00000
Zr11 Zr 0.74369 0.12918 0.54849 1.00000
Zr12 Zr 0.75426 0.25000 0.85245 1.00000
P1 P 0.65562 0.40804 0.72554 1.00000
P2 P 0.25637 0.75000 0.60065 1.00000
P3 P 0.65562 0.90804 0.77446 1.00000
P4 P 0.65562 0.59196 0.77446 1.00000
P5 P 0.34438 0.90804 0.27446 1.00000
P6 P 0.75494 0.10070 0.99476 1.00000
P7 P 0.25637 0.25000 0.89935 1.00000
P8 P 0.65562 0.09196 0.72554 1.00000
P9 P 0.34438 0.09196 0.22554 1.00000
P10 P 0.74363 0.75000 0.10065 1.00000
P11 P 0.74363 0.25000 0.39935 1.00000
P12 P 0.34438 0.59196 0.27446 1.00000
P13 P 0.24506 0.39930 0.49476 1.00000
P14 P 0.75494 0.39930 0.99476 1.00000
P15 P 0.24506 0.89930 0.00524 1.00000
P16 P 0.75494 0.60070 0.50524 1.00000
P17 P 0.34438 0.40804 0.22554 1.00000
P18 P 0.24506 0.60070 0.00524 1.00000
P19 P 0.75494 0.89930 0.50524 1.00000
P20 P 0.24506 0.10070 0.49476 1.00000
O1 O 0.24021 0.84494 0.07126 1.00000
O2 O 0.43113 0.12153 0.53925 1.00000
O3 O 0.07190 0.25000 0.85076 1.00000
O4 O 0.75560 0.50591 0.52347 1.00000
O5 O 0.76038 0.84543 0.72453 1.00000
O6 O 0.56887 0.12153 0.03925 1.00000
O7 O 0.06110 0.62111 0.95920 1.00000
O8 O 0.75484 0.09963 0.65407 1.00000
O9 O 0.24021 0.65506 0.07126 1.00000
O10 O 0.24440 0.49409 0.47653 1.00000
O11 O 0.06110 0.37889 0.54080 1.00000
O12 O 0.76038 0.15457 0.77547 1.00000
O13 O 0.56849 0.59477 0.27395 1.00000
O14 O 0.92810 0.25000 0.35076 1.00000
O15 O 0.74581 0.33110 0.44351 1.00000
O16 O 0.06110 0.87889 0.95920 1.00000
O17 O 0.25821 0.50000 0.25000 1.00000
O18 O 0.24977 0.25000 0.07515 1.00000
O19 O 0.23962 0.65457 0.22453 1.00000
O20 O 0.75979 0.84494 0.57126 1.00000
O21 O 0.43113 0.62153 0.96075 1.00000
O22 O 0.25419 0.33110 0.94351 1.00000
O23 O 0.56887 0.62153 0.46075 1.00000
O24 O 0.55568 0.75000 0.14701 1.00000
O25 O 0.93890 0.12111 0.04080 1.00000
O26 O 0.76038 0.34543 0.77547 1.00000
O27 O 0.24440 0.00591 0.47653 1.00000
O28 O 0.25419 0.66890 0.55649 1.00000
O29 O 0.25419 0.83110 0.55649 1.00000
O30 O 0.74581 0.16890 0.44351 1.00000
O31 O 0.75484 0.59963 0.84593 1.00000
O32 O 0.75979 0.34494 0.92874 1.00000
O33 O 0.74179 0.00000 0.75000 1.00000
O34 O 0.56849 0.09477 0.22605 1.00000
O35 O 0.75023 0.75000 0.92485 1.00000
O36 O 0.25821 0.00000 0.25000 1.00000
O37 O 0.23962 0.15457 0.27547 1.00000
O38 O 0.24516 0.09963 0.15407 1.00000
O39 O 0.24977 0.75000 0.42485 1.00000
O40 O 0.24516 0.40037 0.15407 1.00000
O41 O 0.25419 0.16890 0.94351 1.00000
O42 O 0.55568 0.25000 0.35299 1.00000
O43 O 0.76038 0.65457 0.72453 1.00000
O44 O 0.92810 0.75000 0.14924 1.00000
O45 O 0.75560 0.99409 0.52347 1.00000
O46 O 0.06110 0.12111 0.54080 1.00000
O47 O 0.43113 0.37847 0.53925 1.00000
O48 O 0.43151 0.59477 0.77395 1.00000
O49 O 0.75484 0.40037 0.65407 1.00000
O50 O 0.24021 0.34494 0.42874 1.00000
O51 O 0.23962 0.34543 0.27547 1.00000
O52 O 0.24516 0.90037 0.34593 1.00000
O53 O 0.93890 0.37889 0.04080 1.00000
O54 O 0.24516 0.59963 0.34593 1.00000
O55 O 0.24021 0.15506 0.42874 1.00000
O56 O 0.75560 0.00591 0.97653 1.00000
O57 O 0.75484 0.90037 0.84593 1.00000
O58 O 0.24440 0.50591 0.02347 1.00000
O59 O 0.74581 0.66890 0.05649 1.00000
O60 O 0.43151 0.09477 0.72605 1.00000
O61 O 0.93890 0.87889 0.45920 1.00000
O62 O 0.23962 0.84543 0.22453 1.00000
O63 O 0.56849 0.40523 0.22605 1.00000
O64 O 0.07190 0.75000 0.64924 1.00000
O65 O 0.74179 0.50000 0.75000 1.00000
O66 O 0.75560 0.49409 0.97653 1.00000
O67 O 0.43113 0.87847 0.96075 1.00000
O68 O 0.56887 0.37847 0.03925 1.00000
O69 O 0.43151 0.40523 0.72605 1.00000
O70 O 0.44432 0.75000 0.64701 1.00000
O71 O 0.75023 0.25000 0.57515 1.00000
O72 O 0.24440 0.99409 0.02347 1.00000
O73 O 0.75979 0.65506 0.57126 1.00000
O74 O 0.56849 0.90523 0.27395 1.00000
O75 O 0.93890 0.62111 0.45920 1.00000
O76 O 0.74581 0.83110 0.05649 1.00000
O77 O 0.43151 0.90523 0.77395 1.00000
O78 O 0.75979 0.15506 0.92874 1.00000
O79 O 0.56887 0.87847 0.46075 1.00000
O80 O 0.44432 0.25000 0.85299 1.00000
