Ba9PrHf10O30
Alexandria ALEXAlex-ID: agm021629005 · 空间群: P-1 (#2)
基础信息
化学式
Ba9PrHf10O30
Alex-ID
agm021629005
元素数
4
位点数
100
空间群
P-1 (#2)
晶系
triclinic
体积
1,476.02
ų
晶胞参数 a
10.2827
Å
晶胞参数 b
11.8638
Å
晶胞参数 c
13.2563
Å
α 角
77.07
°
β 角
75.02
°
γ 角
73.20
°
组成
元素组成（原子分数）
组成信息
化学式
Ba9PrHf10O30
Ba
18.00 · 18.0%
Pr
2.00 · 2.0%
Hf
20.00 · 20.0%
O
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.0251
eV/atom
形成能
-3.7596
eV/atom
校正后总能量
-916.7001
eV
原始总能量
-874.5627
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
7.0822
总磁矩
0.0000
μB
其他信息
原型 ID
AB9C10D30_2_spg2
分解产物
Pr2Hf2O7 Hf6O BaHfO3 Pr
计算时间
2024-10-01 15:06:23.378854
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: agm021629005).
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 agm021629005
data_agm021629005
_cell_length_a 10.28270
_cell_length_b 11.86382
_cell_length_c 13.25632
_cell_angle_alpha 77.07338
_cell_angle_beta 75.02249
_cell_angle_gamma 73.20084
_cell_volume 1476.01565
_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
Ba1 Ba 0.55147 0.44998 0.65118 1.00000
Ba2 Ba 0.14820 0.84999 0.45107 1.00000
Ba3 Ba 0.85180 0.15001 0.54893 1.00000
Ba4 Ba 0.75078 0.25165 0.24994 1.00000
Ba5 Ba 0.55190 0.94854 0.64893 1.00000
Ba6 Ba 0.34857 0.64897 0.04954 1.00000
Ba7 Ba 0.44853 0.55002 0.34882 1.00000
Ba8 Ba 0.14926 0.34971 0.45089 1.00000
Ba9 Ba 0.95240 0.05044 0.84951 1.00000
Ba10 Ba 0.04760 0.94956 0.15049 1.00000
Ba11 Ba 0.85074 0.65029 0.54911 1.00000
Ba12 Ba 0.65143 0.35103 0.95046 1.00000
Ba13 Ba 0.34814 0.15113 0.05044 1.00000
Ba14 Ba 0.44810 0.05146 0.35107 1.00000
Ba15 Ba 0.24922 0.74835 0.75006 1.00000
Ba16 Ba 0.04800 0.45166 0.15266 1.00000
Ba17 Ba 0.95200 0.54834 0.84734 1.00000
Ba18 Ba 0.65186 0.84887 0.94956 1.00000
Pr1 Pr 0.72134 0.75700 0.25032 1.00000
Pr2 Pr 0.27866 0.24300 0.74968 1.00000
Hf1 Hf 0.80114 0.94794 0.39970 1.00000
Hf2 Hf 0.49995 0.24980 0.49948 1.00000
Hf3 Hf 0.19886 0.05206 0.60030 1.00000
Hf4 Hf 0.09830 0.65008 0.29965 1.00000
Hf5 Hf 0.79993 0.45178 0.39927 1.00000
Hf6 Hf 0.70104 0.04945 0.10044 1.00000
Hf7 Hf 0.39703 0.85097 0.19960 1.00000
Hf8 Hf 0.50005 0.75020 0.50052 1.00000
Hf9 Hf 0.20007 0.54822 0.60073 1.00000
Hf10 Hf 0.29880 0.45031 0.89925 1.00000
Hf11 Hf 0.09943 0.15117 0.29935 1.00000
Hf12 Hf 0.00177 0.24924 0.99797 1.00000
Hf13 Hf 0.90057 0.84883 0.70065 1.00000
Hf14 Hf 0.60082 0.65019 0.79991 1.00000
Hf15 Hf 0.70120 0.54969 0.10075 1.00000
Hf16 Hf 0.39918 0.34981 0.20009 1.00000
Hf17 Hf 0.29896 0.95055 0.89956 1.00000
Hf18 Hf 0.99823 0.75076 0.00203 1.00000
Hf19 Hf 0.90170 0.34992 0.70035 1.00000
Hf20 Hf 0.60297 0.14903 0.80040 1.00000
O1 O 0.34297 0.38614 0.56965 1.00000
O2 O 0.95055 0.79616 0.35550 1.00000
O3 O 0.35578 0.64500 0.54274 1.00000
O4 O 0.55367 0.69185 0.64786 1.00000
O5 O 0.85168 0.90511 0.54950 1.00000
O6 O 0.54881 0.19380 0.15835 1.00000
O7 O 0.04990 0.95043 0.65713 1.00000
O8 O 0.95010 0.04957 0.34287 1.00000
O9 O 0.34931 0.89727 0.55467 1.00000
O10 O 0.14832 0.09489 0.45050 1.00000
O11 O 0.44633 0.30815 0.35214 1.00000
O12 O 0.14334 0.59310 0.95681 1.00000
O13 O 0.64422 0.35500 0.45726 1.00000
O14 O 0.55214 0.44889 0.14568 1.00000
O15 O 0.94716 0.29787 0.35419 1.00000
O16 O 0.04945 0.20384 0.64450 1.00000
O17 O 0.34894 0.15072 0.54887 1.00000
O18 O 0.75052 0.49323 0.25000 1.00000
O19 O 0.53710 0.19327 0.65460 1.00000
O20 O 0.05146 0.70868 0.14992 1.00000
O21 O 0.84744 0.40982 0.55005 1.00000
O22 O 0.85376 0.90483 0.04482 1.00000
O23 O 0.74583 0.99711 0.75366 1.00000
O24 O 0.25142 0.75040 0.25450 1.00000
O25 O 0.15333 0.84725 0.94333 1.00000
O26 O 0.65703 0.61386 0.43035 1.00000
O27 O 0.55630 0.69734 0.16316 1.00000
O28 O 0.05027 0.44903 0.65743 1.00000
O29 O 0.94973 0.55097 0.34257 1.00000
O30 O 0.35623 0.89511 0.04784 1.00000
O31 O 0.15256 0.59018 0.44995 1.00000
O32 O 0.64377 0.10489 0.95216 1.00000
O33 O 0.46290 0.80673 0.34540 1.00000
O34 O 0.84667 0.15275 0.05667 1.00000
O35 O 0.74858 0.24960 0.74550 1.00000
O36 O 0.14624 0.09517 0.95518 1.00000
O37 O 0.25417 0.00289 0.24634 1.00000
O38 O 0.65106 0.84928 0.45113 1.00000
O39 O 0.56397 0.93569 0.15010 1.00000
O40 O 0.05284 0.70213 0.64581 1.00000
O41 O 0.94854 0.29132 0.85008 1.00000
O42 O 0.75110 0.97807 0.24996 1.00000
O43 O 0.24948 0.50677 0.75000 1.00000
O44 O 0.05315 0.20752 0.14786 1.00000
O45 O 0.44786 0.55111 0.85432 1.00000
O46 O 0.85666 0.40690 0.04319 1.00000
O47 O 0.74894 0.49693 0.75654 1.00000
O48 O 0.24839 0.25155 0.25447 1.00000
O49 O 0.16037 0.33938 0.93096 1.00000
O50 O 0.65069 0.10273 0.44533 1.00000
O51 O 0.35181 0.39039 0.04822 1.00000
O52 O 0.64819 0.60961 0.95178 1.00000
O53 O 0.45119 0.80620 0.84165 1.00000
O54 O 0.83963 0.66062 0.06904 1.00000
O55 O 0.75161 0.74845 0.74553 1.00000
O56 O 0.25106 0.50307 0.24346 1.00000
O57 O 0.94685 0.79248 0.85214 1.00000
O58 O 0.24890 0.02193 0.75004 1.00000
O59 O 0.43603 0.06431 0.84990 1.00000
O60 O 0.44370 0.30266 0.83684 1.00000
