CaVZnAs2O9
Alexandria ALEXAlex-ID: agm010948331 · 空间群: Pnma (#62)
基础信息
化学式
CaVZnAs2O9
Alex-ID
agm010948331
元素数
5
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
761.37
ų
晶胞参数 a
6.6797
Å
晶胞参数 b
7.6368
Å
晶胞参数 c
14.9254
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
CaVZnAs2O9
Ca
4.00 · 7.1%
V
4.00 · 7.1%
Zn
4.00 · 7.1%
As
8.00 · 14.3%
O
36.00 · 64.3%
能量与稳定性
凸包上方能量
0.0311
eV/atom
形成能
-2.1941
eV/atom
校正后总能量
-388.1562
eV
原始总能量
-356.1458
eV
电子结构
间接带隙
2.0154
eV
直接带隙
2.1074
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB
其他信息
原型 ID
ABCD2E9_19_spg62
分解产物
CaZn2(AsO4)2 V3Zn2O8 Ca(AsO3)2
计算时间
2025-01-16 00:22:28
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: agm010948331).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010948331
data_agm010948331
_cell_length_a 6.67970
_cell_length_b 7.63681
_cell_length_c 14.92539
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 761.36867
_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
Ca1 Ca 0.25000 0.37860 0.78061 1.00000
Ca2 Ca 0.25000 0.12140 0.28061 1.00000
Ca3 Ca 0.75000 0.62140 0.21939 1.00000
Ca4 Ca 0.75000 0.87860 0.71939 1.00000
V1 V 0.25000 0.84508 0.87869 1.00000
V2 V 0.75000 0.15492 0.12131 1.00000
V3 V 0.75000 0.34508 0.62131 1.00000
V4 V 0.25000 0.65492 0.37869 1.00000
Zn1 Zn 0.00000 0.50000 0.00000 1.00000
Zn2 Zn 0.00000 0.00000 0.50000 1.00000
Zn3 Zn 0.50000 0.00000 0.50000 1.00000
Zn4 Zn 0.50000 0.50000 0.00000 1.00000
As1 As 0.75000 0.85449 0.93510 1.00000
As2 As 0.25000 0.14551 0.06490 1.00000
As3 As 0.25000 0.35449 0.56490 1.00000
As4 As 0.75000 0.64551 0.43510 1.00000
As5 As 0.25000 0.88058 0.68789 1.00000
As6 As 0.75000 0.11942 0.31211 1.00000
As7 As 0.75000 0.38058 0.81211 1.00000
As8 As 0.25000 0.61942 0.18789 1.00000
O1 O 0.53331 0.11908 0.37356 1.00000
O2 O 0.03331 0.88092 0.62644 1.00000
O3 O 0.46669 0.61908 0.12644 1.00000
O4 O 0.96669 0.38092 0.87356 1.00000
O5 O 0.46669 0.88092 0.62644 1.00000
O6 O 0.96669 0.11908 0.37356 1.00000
O7 O 0.53331 0.38092 0.87356 1.00000
O8 O 0.03331 0.61908 0.12644 1.00000
O9 O 0.75000 0.85359 0.47813 1.00000
O10 O 0.25000 0.14641 0.52187 1.00000
O11 O 0.25000 0.35359 0.02187 1.00000
O12 O 0.75000 0.64641 0.97813 1.00000
O13 O 0.25000 0.65168 0.93649 1.00000
O14 O 0.75000 0.34832 0.06351 1.00000
O15 O 0.75000 0.15168 0.56351 1.00000
O16 O 0.25000 0.84832 0.43649 1.00000
O17 O 0.25000 0.70122 0.75995 1.00000
O18 O 0.75000 0.29878 0.24005 1.00000
O19 O 0.75000 0.20122 0.74005 1.00000
O20 O 0.25000 0.79878 0.25995 1.00000
O21 O 0.94737 0.62484 0.36124 1.00000
O22 O 0.44737 0.37516 0.63876 1.00000
O23 O 0.05263 0.12484 0.13876 1.00000
O24 O 0.55263 0.87516 0.86124 1.00000
O25 O 0.05263 0.37516 0.63876 1.00000
O26 O 0.55263 0.62484 0.36124 1.00000
O27 O 0.94737 0.87516 0.86124 1.00000
O28 O 0.44737 0.12484 0.13876 1.00000
O29 O 0.25000 0.45966 0.27110 1.00000
O30 O 0.75000 0.54034 0.72890 1.00000
O31 O 0.75000 0.95966 0.22890 1.00000
O32 O 0.25000 0.04034 0.77110 1.00000
O33 O 0.25000 0.49351 0.47774 1.00000
O34 O 0.75000 0.50649 0.52226 1.00000
O35 O 0.75000 0.99351 0.02226 1.00000
O36 O 0.25000 0.00649 0.97774 1.00000
