K2MnP4(HO2)8
Alexandria ALEXAlex-ID: agm005276992 · 空间群: Pnma (#62)
基础信息
化学式
K2MnP4(HO2)8
Alex-ID
agm005276992
元素数
5
位点数
124
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,538.36
ų
晶胞参数 a
9.8127
Å
晶胞参数 b
11.3733
Å
晶胞参数 c
13.7843
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
K2MnP4(HO2)8
K
8.00 · 6.5%
Mn
4.00 · 3.2%
P
16.00 · 12.9%
H
32.00 · 25.8%
O
64.00 · 51.6%
能量与稳定性
凸包上方能量
0.0014
eV/atom
形成能
-2.1836
eV/atom
校正后总能量
-823.8119
eV
原始总能量
-772.1420
eV
电子结构
间接带隙
4.2736
eV
直接带隙
4.2736
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB
其他信息
原型 ID
AB2C4D8E16_0_spg62
分解产物
K2MnP4(HO2)8
计算时间
2023-04-30 07:34:56.150480
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: agm005276992).
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 agm005276992
data_agm005276992
_cell_length_a 9.81271
_cell_length_b 11.37328
_cell_length_c 13.78427
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1538.36040
_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 0.09373 0.75000 0.59881 1.00000
K2 K 0.24934 0.75000 0.12656 1.00000
K3 K 0.25066 0.25000 0.62656 1.00000
K4 K 0.40627 0.25000 0.09881 1.00000
K5 K 0.59373 0.75000 0.90119 1.00000
K6 K 0.74934 0.75000 0.37344 1.00000
K7 K 0.75066 0.25000 0.87344 1.00000
K8 K 0.90627 0.25000 0.40119 1.00000
Mn1 Mn 0.16743 0.75000 0.86196 1.00000
Mn2 Mn 0.33257 0.25000 0.36196 1.00000
Mn3 Mn 0.66743 0.75000 0.63804 1.00000
Mn4 Mn 0.83257 0.25000 0.13804 1.00000
P1 P 0.05399 0.01778 0.78035 1.00000
P2 P 0.05399 0.48222 0.78035 1.00000
P3 P 0.24699 0.51871 0.44226 1.00000
P4 P 0.24699 0.98129 0.44226 1.00000
P5 P 0.25301 0.01871 0.94226 1.00000
P6 P 0.25301 0.48129 0.94226 1.00000
P7 P 0.44601 0.51778 0.28035 1.00000
P8 P 0.44601 0.98222 0.28035 1.00000
P9 P 0.55399 0.01778 0.71965 1.00000
P10 P 0.55399 0.48222 0.71965 1.00000
P11 P 0.74699 0.51871 0.05774 1.00000
P12 P 0.74699 0.98129 0.05774 1.00000
P13 P 0.75301 0.01871 0.55774 1.00000
P14 P 0.75301 0.48129 0.55774 1.00000
P15 P 0.94601 0.98222 0.21965 1.00000
P16 P 0.94601 0.51778 0.21965 1.00000
H1 H 0.04953 0.18050 0.01725 1.00000
H2 H 0.04953 0.31950 0.01725 1.00000
H3 H 0.04176 0.58249 0.38986 1.00000
H4 H 0.04176 0.91751 0.38986 1.00000
H5 H 0.10727 0.51127 0.10413 1.00000
H6 H 0.10727 0.98873 0.10413 1.00000
H7 H 0.11698 0.31705 0.23077 1.00000
H8 H 0.11698 0.18295 0.23077 1.00000
H9 H 0.38302 0.68295 0.73077 1.00000
H10 H 0.38302 0.81705 0.73077 1.00000
H11 H 0.39273 0.01127 0.60413 1.00000
H12 H 0.39273 0.48873 0.60413 1.00000
H13 H 0.45824 0.08249 0.88986 1.00000
H14 H 0.45824 0.41751 0.88986 1.00000
H15 H 0.45047 0.68050 0.51725 1.00000
H16 H 0.45047 0.81950 0.51725 1.00000
H17 H 0.54953 0.18050 0.48275 1.00000
H18 H 0.54953 0.31950 0.48275 1.00000
H19 H 0.54176 0.58249 0.11014 1.00000
H20 H 0.54176 0.91751 0.11014 1.00000
H21 H 0.60727 0.51127 0.39587 1.00000
H22 H 0.60727 0.98873 0.39587 1.00000
H23 H 0.61698 0.18295 0.26923 1.00000
H24 H 0.61698 0.31705 0.26923 1.00000
H25 H 0.88302 0.68295 0.76923 1.00000
H26 H 0.88302 0.81705 0.76923 1.00000
H27 H 0.89273 0.01127 0.89587 1.00000
H28 H 0.89273 0.48873 0.89587 1.00000
H29 H 0.95824 0.08249 0.61014 1.00000
H30 H 0.95824 0.41751 0.61014 1.00000
H31 H 0.95047 0.68050 0.98275 1.00000
H32 H 0.95047 0.81950 0.98275 1.00000
O1 O 0.01192 0.75000 0.97916 1.00000
O2 O 0.05290 0.61665 0.77772 1.00000
O3 O 0.05290 0.88335 0.77772 1.00000
O4 O 0.07308 0.56381 0.16118 1.00000
O5 O 0.07308 0.93619 0.16118 1.00000
O6 O 0.06314 0.08028 0.68421 1.00000
O7 O 0.06314 0.41972 0.68421 1.00000
O8 O 0.11243 0.59237 0.44667 1.00000
O9 O 0.11243 0.90763 0.44667 1.00000
O10 O 0.16143 0.06213 0.02383 1.00000
O11 O 0.16143 0.43787 0.02383 1.00000
O12 O 0.18097 0.25000 0.23726 1.00000
O13 O 0.18803 0.06113 0.83914 1.00000
O14 O 0.18803 0.43887 0.83914 1.00000
O15 O 0.22223 0.11299 0.43790 1.00000
O16 O 0.22223 0.38701 0.43790 1.00000
O17 O 0.27777 0.61299 0.93790 1.00000
O18 O 0.27777 0.88701 0.93790 1.00000
O19 O 0.31197 0.56113 0.33914 1.00000
O20 O 0.31197 0.93887 0.33914 1.00000
O21 O 0.31903 0.75000 0.73726 1.00000
O22 O 0.33857 0.56213 0.52383 1.00000
O23 O 0.33857 0.93787 0.52383 1.00000
O24 O 0.38757 0.09237 0.94667 1.00000
O25 O 0.38757 0.40763 0.94667 1.00000
O26 O 0.43686 0.58028 0.18421 1.00000
O27 O 0.43686 0.91972 0.18421 1.00000
O28 O 0.42692 0.43619 0.66118 1.00000
O29 O 0.42692 0.06381 0.66118 1.00000
O30 O 0.44710 0.11665 0.27772 1.00000
O31 O 0.44710 0.38335 0.27772 1.00000
O32 O 0.48808 0.25000 0.47916 1.00000
O33 O 0.51192 0.75000 0.52084 1.00000
O34 O 0.55290 0.61665 0.72228 1.00000
O35 O 0.55290 0.88335 0.72228 1.00000
O36 O 0.57308 0.56381 0.33882 1.00000
O37 O 0.57308 0.93619 0.33882 1.00000
O38 O 0.56314 0.08028 0.81579 1.00000
O39 O 0.56314 0.41972 0.81579 1.00000
O40 O 0.61243 0.59237 0.05333 1.00000
O41 O 0.61243 0.90763 0.05333 1.00000
O42 O 0.66143 0.06213 0.47617 1.00000
O43 O 0.66143 0.43787 0.47617 1.00000
O44 O 0.68097 0.25000 0.26274 1.00000
O45 O 0.68803 0.06113 0.66086 1.00000
O46 O 0.68803 0.43887 0.66086 1.00000
O47 O 0.72223 0.11299 0.06210 1.00000
O48 O 0.72223 0.38701 0.06210 1.00000
O49 O 0.77777 0.61299 0.56210 1.00000
O50 O 0.77777 0.88701 0.56210 1.00000
O51 O 0.81197 0.56113 0.16086 1.00000
O52 O 0.81197 0.93887 0.16086 1.00000
O53 O 0.81903 0.75000 0.76274 1.00000
O54 O 0.83857 0.56213 0.97617 1.00000
O55 O 0.83857 0.93787 0.97617 1.00000
O56 O 0.88757 0.09237 0.55333 1.00000
O57 O 0.88757 0.40763 0.55333 1.00000
O58 O 0.93686 0.58028 0.31579 1.00000
O59 O 0.93686 0.91972 0.31579 1.00000
O60 O 0.92692 0.06381 0.83882 1.00000
O61 O 0.92692 0.43619 0.83882 1.00000
O62 O 0.94710 0.11665 0.22228 1.00000
O63 O 0.94710 0.38335 0.22228 1.00000
O64 O 0.98808 0.25000 0.02084 1.00000
