KCaMn2V3O11
Alexandria ALEXAlex-ID: agm011168445 · 空间群: P2_1/c (#14)
基础信息
化学式
KCaMn2V3O11
Alex-ID
agm011168445
元素数
5
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,066.37
ų
晶胞参数 a
6.9517
Å
晶胞参数 b
10.4281
Å
晶胞参数 c
17.4934
Å
α 角
57.23
°
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
KCaMn2V3O11
K
4.00 · 5.6%
Ca
4.00 · 5.6%
Mn
8.00 · 11.1%
V
12.00 · 16.7%
O
44.00 · 61.1%
能量与稳定性
凸包上方能量
0.0143
eV/atom
形成能
-2.5047
eV/atom
校正后总能量
-593.6932
eV
原始总能量
-529.1617
eV
电子结构
间接带隙
1.9620
eV
直接带隙
1.9625
eV
费米能级态密度
0.0000
总磁矩
40.0000
μB
其他信息
原型 ID
ABC2D3E11_0_spg14
分解产物
K2MnV2O7 Ca2V2O7 KCa2Mn2V3O12 Mn2V2O7
计算时间
2024-11-11 04:12:15.186811
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: agm011168445).
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 agm011168445
data_agm011168445
_cell_length_a 6.95169
_cell_length_b 10.42811
_cell_length_c 17.49336
_cell_angle_alpha 57.23399
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1066.36867
_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
K1 K 0.57790 0.48588 0.65361 1.00000
K2 K 0.92210 0.48588 0.15361 1.00000
K3 K 0.42210 0.51412 0.34639 1.00000
K4 K 0.07790 0.51412 0.84639 1.00000
Ca1 Ca 0.52922 0.26790 0.02834 1.00000
Ca2 Ca 0.97078 0.26790 0.52834 1.00000
Ca3 Ca 0.47078 0.73210 0.97166 1.00000
Ca4 Ca 0.02922 0.73210 0.47166 1.00000
Mn1 Mn 0.83875 0.12682 0.92012 1.00000
Mn2 Mn 0.66125 0.12682 0.42012 1.00000
Mn3 Mn 0.16125 0.87318 0.07988 1.00000
Mn4 Mn 0.33875 0.87318 0.57988 1.00000
Mn5 Mn 0.26048 0.97183 0.75295 1.00000
Mn6 Mn 0.23952 0.97183 0.25295 1.00000
Mn7 Mn 0.73952 0.02817 0.24705 1.00000
Mn8 Mn 0.76048 0.02817 0.74705 1.00000
V1 V 0.34565 0.14798 0.87280 1.00000
V2 V 0.15435 0.14798 0.37280 1.00000
V3 V 0.65435 0.85202 0.12720 1.00000
V4 V 0.84565 0.85202 0.62720 1.00000
V5 V 0.05194 0.32477 0.70922 1.00000
V6 V 0.44806 0.32477 0.20922 1.00000
V7 V 0.94806 0.67523 0.29078 1.00000
V8 V 0.55194 0.67523 0.79078 1.00000
V9 V 0.46736 0.21136 0.57045 1.00000
V10 V 0.03264 0.21136 0.07045 1.00000
V11 V 0.53264 0.78864 0.42955 1.00000
V12 V 0.96736 0.78864 0.92955 1.00000
O1 O 0.34274 0.03365 0.62262 1.00000
O2 O 0.15726 0.03365 0.12262 1.00000
O3 O 0.65726 0.96635 0.37738 1.00000
O4 O 0.84274 0.96635 0.87738 1.00000
O5 O 0.87130 0.31132 0.77993 1.00000
O6 O 0.62870 0.31132 0.27993 1.00000
O7 O 0.12870 0.68868 0.22007 1.00000
O8 O 0.37130 0.68868 0.72007 1.00000
O9 O 0.27839 0.32182 0.76516 1.00000
O10 O 0.22161 0.32182 0.26516 1.00000
O11 O 0.72161 0.67818 0.23484 1.00000
O12 O 0.77839 0.67818 0.73484 1.00000
O13 O 0.15084 0.09514 0.94367 1.00000
O14 O 0.34916 0.09514 0.44367 1.00000
O15 O 0.84916 0.90486 0.05633 1.00000
O16 O 0.65084 0.90486 0.55633 1.00000
O17 O 0.02354 0.48402 0.60462 1.00000
O18 O 0.47646 0.48402 0.10462 1.00000
O19 O 0.97646 0.51598 0.39538 1.00000
O20 O 0.52354 0.51598 0.89538 1.00000
O21 O 0.38837 0.00463 0.85382 1.00000
O22 O 0.11163 0.00463 0.35382 1.00000
O23 O 0.61163 0.99537 0.14618 1.00000
O24 O 0.88837 0.99537 0.64618 1.00000
O25 O 0.04530 0.16443 0.70027 1.00000
O26 O 0.45470 0.16443 0.20027 1.00000
O27 O 0.95470 0.83557 0.29973 1.00000
O28 O 0.54530 0.83557 0.79973 1.00000
O29 O 0.29371 0.34813 0.52100 1.00000
O30 O 0.20629 0.34813 0.02100 1.00000
O31 O 0.70629 0.65187 0.47900 1.00000
O32 O 0.79371 0.65187 0.97900 1.00000
O33 O 0.53800 0.17763 0.92381 1.00000
O34 O 0.96200 0.17763 0.42381 1.00000
O35 O 0.46200 0.82237 0.07619 1.00000
O36 O 0.03800 0.82237 0.57619 1.00000
O37 O 0.63938 0.24834 0.48756 1.00000
O38 O 0.86062 0.24834 0.98756 1.00000
O39 O 0.36062 0.75166 0.51244 1.00000
O40 O 0.13938 0.75166 0.01244 1.00000
O41 O 0.59075 0.21396 0.65720 1.00000
O42 O 0.90925 0.21396 0.15720 1.00000
O43 O 0.40925 0.78604 0.34280 1.00000
O44 O 0.09075 0.78604 0.84280 1.00000
