K4Mn2AsO4F9
Alexandria ALEXAlex-ID: agm010899003 · 空间群: P2_1/c (#14)
基础信息
化学式
K4Mn2AsO4F9
Alex-ID
agm010899003
元素数
5
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,289.76
ų
晶胞参数 a
11.0365
Å
晶胞参数 b
6.0151
Å
晶胞参数 c
20.2438
Å
α 角
73.68
°
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
K4Mn2AsO4F9
K
16.00 · 20.0%
Mn
8.00 · 10.0%
As
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%
能量与稳定性
凸包上方能量
0.0022
eV/atom
形成能
-2.6069
eV/atom
校正后总能量
-448.6090
eV
原始总能量
-423.9256
eV
电子结构
间接带隙
1.7769
eV
直接带隙
1.8106
eV
费米能级态密度
0.0000
总磁矩
23.6018
μB
其他信息
原型 ID
AB2C4D4E9_0_spg14
分解产物
KAsOF4 K2MnF5 KMnAsO4F KAsO3 KO12
计算时间
2024-11-13 16:36:22.034604
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: agm010899003).
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 agm010899003
data_agm010899003
_cell_length_a 11.03646
_cell_length_b 6.01511
_cell_length_c 20.24377
_cell_angle_alpha 73.68236
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1289.75896
_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 0.54710 0.83919 0.17311 1.00000
K2 K 0.95290 0.83919 0.67311 1.00000
K3 K 0.77855 0.04382 0.48219 1.00000
K4 K 0.22145 0.95618 0.51781 1.00000
K5 K 0.26087 0.37632 0.13859 1.00000
K6 K 0.27855 0.95618 0.01781 1.00000
K7 K 0.96030 0.86361 0.14804 1.00000
K8 K 0.53970 0.86361 0.64804 1.00000
K9 K 0.73913 0.62368 0.86141 1.00000
K10 K 0.46030 0.13639 0.35196 1.00000
K11 K 0.03970 0.13639 0.85196 1.00000
K12 K 0.04710 0.16081 0.32689 1.00000
K13 K 0.76087 0.62368 0.36141 1.00000
K14 K 0.72145 0.04382 0.98219 1.00000
K15 K 0.23913 0.37632 0.63859 1.00000
K16 K 0.45290 0.16081 0.82689 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.24792 0.78810 0.24469 1.00000
Mn3 Mn 0.75208 0.21190 0.75531 1.00000
Mn4 Mn 0.74792 0.21190 0.25531 1.00000
Mn5 Mn 0.00000 0.50000 0.00000 1.00000
Mn6 Mn 0.50000 0.50000 0.00000 1.00000
Mn7 Mn 0.25208 0.78810 0.74469 1.00000
Mn8 Mn 0.00000 0.50000 0.50000 1.00000
As1 As 0.25304 0.53849 0.40750 1.00000
As2 As 0.75304 0.46151 0.09250 1.00000
As3 As 0.24696 0.53849 0.90750 1.00000
As4 As 0.74696 0.46151 0.59250 1.00000
O1 O 0.66682 0.42558 0.02376 1.00000
O2 O 0.89410 0.35659 0.07604 1.00000
O3 O 0.25182 0.27163 0.89790 1.00000
O4 O 0.10590 0.64341 0.92396 1.00000
O5 O 0.33318 0.57442 0.97624 1.00000
O6 O 0.75182 0.72837 0.60210 1.00000
O7 O 0.83318 0.42558 0.52376 1.00000
O8 O 0.70211 0.23940 0.16303 1.00000
O9 O 0.20211 0.76060 0.33697 1.00000
O10 O 0.79789 0.23940 0.66303 1.00000
O11 O 0.60590 0.35659 0.57604 1.00000
O12 O 0.74818 0.72837 0.10210 1.00000
O13 O 0.16682 0.57442 0.47624 1.00000
O14 O 0.24818 0.27163 0.39790 1.00000
O15 O 0.39410 0.64341 0.42396 1.00000
O16 O 0.29789 0.76060 0.83697 1.00000
F1 F 0.47391 0.62687 0.07241 1.00000
F2 F 0.95244 0.78734 0.44304 1.00000
F3 F 0.28662 0.83111 0.15135 1.00000
F4 F 0.63186 0.43089 0.73187 1.00000
F5 F 0.63086 0.98132 0.28233 1.00000
F6 F 0.64026 0.98075 0.75549 1.00000
F7 F 0.52609 0.37313 0.92759 1.00000
F8 F 0.86814 0.43089 0.23187 1.00000
F9 F 0.39307 0.25827 0.53632 1.00000
F10 F 0.45244 0.21266 0.05696 1.00000
F11 F 0.97391 0.37313 0.42759 1.00000
F12 F 0.36814 0.56911 0.26813 1.00000
F13 F 0.86914 0.98132 0.78233 1.00000
F14 F 0.85974 0.98075 0.25549 1.00000
F15 F 0.42493 0.66784 0.55353 1.00000
F16 F 0.36262 0.56583 0.73650 1.00000
F17 F 0.21338 0.83111 0.65135 1.00000
F18 F 0.60693 0.74173 0.46368 1.00000
F19 F 0.57507 0.33216 0.44647 1.00000
F20 F 0.89307 0.74173 0.96368 1.00000
F21 F 0.02609 0.62687 0.57241 1.00000
F22 F 0.04756 0.21266 0.55696 1.00000
F23 F 0.13186 0.56911 0.76813 1.00000
F24 F 0.78662 0.16889 0.34865 1.00000
F25 F 0.92493 0.33216 0.94647 1.00000
F26 F 0.35974 0.01925 0.24451 1.00000
F27 F 0.63738 0.43417 0.26350 1.00000
F28 F 0.54756 0.78734 0.94304 1.00000
F29 F 0.71338 0.16889 0.84865 1.00000
F30 F 0.36914 0.01868 0.71767 1.00000
F31 F 0.13738 0.56583 0.23650 1.00000
F32 F 0.14026 0.01925 0.74451 1.00000
F33 F 0.10693 0.25827 0.03632 1.00000
F34 F 0.86262 0.43417 0.76350 1.00000
F35 F 0.07507 0.66784 0.05353 1.00000
F36 F 0.13086 0.01868 0.21767 1.00000
