K2LuMoPO8
Alexandria ALEXAlex-ID: agm079032902 · 空间群: Ibca (#73)
基础信息
化学式
K2LuMoPO8
Alex-ID
agm079032902
元素数
5
位点数
52
空间群
Ibca (#73)
晶系
orthorhombic
体积
826.89
ų
晶胞参数 a
12.1654
Å
晶胞参数 b
12.1654
Å
晶胞参数 c
12.1654
Å
α 角
147.33
°
β 角
120.35
°
γ 角
69.70
°
组成
元素组成（原子分数）
组成信息
化学式
K2LuMoPO8
K
8.00 · 15.4%
Lu
4.00 · 7.7%
Mo
4.00 · 7.7%
P
4.00 · 7.7%
O
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.8619
eV/atom
校正后总能量
-399.3494
eV
原始总能量
-362.7521
eV
电子结构
间接带隙
3.9002
eV
直接带隙
3.9080
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABCD2E8_8_spg73
分解产物
K2LuMoPO8
计算时间
2025-04-01 19:46:20
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: agm079032902).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm079032902
data_agm079032902
_cell_length_a 12.16544
_cell_length_b 12.16544
_cell_length_c 12.16544
_cell_angle_alpha 147.32577
_cell_angle_beta 120.34663
_cell_angle_gamma 69.69706
_cell_volume 826.89022
_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 0.92452 0.31468 0.55216 1.00000
K2 K 0.07548 0.68532 0.44784 1.00000
K3 K 0.26252 0.37236 0.94784 1.00000
K4 K 0.73748 0.62764 0.05216 1.00000
K5 K 0.57548 0.12764 0.39016 1.00000
K6 K 0.42452 0.87236 0.60984 1.00000
K7 K 0.23748 0.18532 0.10984 1.00000
K8 K 0.76252 0.81468 0.89016 1.00000
Lu1 Lu 0.17528 0.75000 0.92528 1.00000
Lu2 Lu 0.82472 0.25000 0.07472 1.00000
Lu3 Lu 0.32472 0.25000 0.57472 1.00000
Lu4 Lu 0.67528 0.75000 0.42528 1.00000
Mo1 Mo 0.91173 0.16173 0.75000 1.00000
Mo2 Mo 0.08827 0.83827 0.25000 1.00000
Mo3 Mo 0.58827 0.33827 0.25000 1.00000
Mo4 Mo 0.41173 0.66173 0.75000 1.00000
P1 P 0.93152 0.75000 0.68152 1.00000
P2 P 0.06848 0.25000 0.31848 1.00000
P3 P 0.56848 0.25000 0.81848 1.00000
P4 P 0.43152 0.75000 0.18152 1.00000
O1 O 0.07015 0.82475 0.77244 1.00000
O2 O 0.92985 0.17525 0.22756 1.00000
O3 O 0.55231 0.29771 0.72756 1.00000
O4 O 0.44769 0.70229 0.27244 1.00000
O5 O 0.42985 0.20229 0.75460 1.00000
O6 O 0.57015 0.79771 0.24540 1.00000
O7 O 0.94769 0.67525 0.74540 1.00000
O8 O 0.05231 0.32475 0.25460 1.00000
O9 O 0.88847 0.32590 0.99251 1.00000
O10 O 0.11153 0.67410 0.00749 1.00000
O11 O 0.83340 0.89596 0.50749 1.00000
O12 O 0.16660 0.10404 0.49251 1.00000
O13 O 0.61153 0.60404 0.43744 1.00000
O14 O 0.38847 0.39596 0.56256 1.00000
O15 O 0.66660 0.17410 0.06256 1.00000
O16 O 0.33340 0.82590 0.93744 1.00000
O17 O 0.64466 0.06814 0.72515 1.00000
O18 O 0.35534 0.93186 0.27485 1.00000
O19 O 0.84299 0.91950 0.77485 1.00000
O20 O 0.15701 0.08050 0.22515 1.00000
O21 O 0.85534 0.58050 0.42348 1.00000
O22 O 0.14466 0.41950 0.57652 1.00000
O23 O 0.65701 0.43186 0.07652 1.00000
O24 O 0.34299 0.56814 0.92348 1.00000
O25 O 0.34578 0.65971 0.57980 1.00000
O26 O 0.65422 0.34029 0.42020 1.00000
O27 O 0.57991 0.76598 0.92020 1.00000
O28 O 0.42009 0.23402 0.07980 1.00000
O29 O 0.15422 0.73402 0.31393 1.00000
O30 O 0.84578 0.26598 0.68607 1.00000
O31 O 0.92009 0.84029 0.18607 1.00000
O32 O 0.07991 0.15971 0.81393 1.00000
