基础信息
化学式
Ba51(Pd12O5)2
MP-ID
mp-1229286
元素数
3
位点数
85
密度
5.3350
g/cm³
体积
3,024.69
ų
晶胞参数 a
11.2604
Å
晶胞参数 b
11.2312
Å
晶胞参数 c
27.6901
Å
α 角
89.78
°
β 角
90.14
°
γ 角
120.26
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.94655
eV/atom
能量/原子
-4.14261
eV/atom
凸包距离
0.0280
eV/atom
未修正能量
-4.0618
eV/atom
体积/原子
35.58
ų
c/a 比
2.4591
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0209
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Ba · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.544
家族
Ba-rich Multi-Component
基质元素
Ba · 0.600
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1229286
参考引用
The crystal structure and related material properties of Ba51(Pd12O5)2 were obtained from the Materials Project database (MP-ID: mp-1229286, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ba51(Pd12O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26043710
_cell_length_b 11.23115165
_cell_length_c 27.69006972
_cell_angle_alpha 89.78484932
_cell_angle_beta 90.14255707
_cell_angle_gamma 120.26129958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba51(Pd12O5)2
_chemical_formula_sum 'Ba51 Pd24 O10'
_cell_volume 3024.69448432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33335220 0.66684533 0.91623449 1.0
Ba Ba1 1 0.99929986 -0.00002873 0.25030680 1.0
Ba Ba2 1 0.66674542 0.33353377 0.58342486 1.0
Ba Ba3 1 0.13096655 0.86813269 0.96729083 1.0
Ba Ba4 1 0.79842530 0.20152377 0.30065296 1.0
Ba Ba5 1 0.46462785 0.53517623 0.63410048 1.0
Ba Ba6 1 0.13134064 0.26234797 0.96703808 1.0
Ba Ba7 1 0.79726705 0.59603210 0.30061161 1.0
Ba Ba8 1 0.46510041 0.92989259 0.63374560 1.0
Ba Ba9 1 0.33310861 0.66633210 0.76538706 1.0
Ba Ba10 1 0.00029081 0.99974154 0.09930707 1.0
Ba Ba11 1 0.66654722 0.33306341 0.43210054 1.0
Ba Ba12 1 0.73643451 0.86780640 0.96726728 1.0
Ba Ba13 1 0.40326131 0.20181383 0.30048113 1.0
Ba Ba14 1 0.07046716 0.53509037 0.63392960 1.0
Ba Ba15 1 0.78887576 0.57635774 0.88691647 1.0
Ba Ba16 1 0.45662634 0.91178292 0.21910330 1.0
Ba Ba17 1 0.12177959 0.24321783 0.55367623 1.0
Ba Ba18 1 0.56347771 0.46371365 0.77493899 1.0
Ba Ba19 1 0.21849940 0.78200532 0.10925756 1.0
Ba Ba20 1 0.89699094 0.13059697 0.44166060 1.0
Ba Ba21 1 0.43207998 0.21463376 0.89182459 1.0
Ba Ba22 1 0.08774395 0.54245735 0.21911674 1.0
Ba Ba23 1 0.76649913 0.88204607 0.55836142 1.0
Ba Ba24 1 0.54994653 0.09953006 0.77555079 1.0
Ba Ba25 1 0.19828397 0.43211428 0.10899704 1.0
Ba Ba26 1 0.88352751 0.76599904 0.44213379 1.0
Ba Ba27 1 0.78317331 0.21635765 0.89250262 1.0
Ba Ba28 1 0.44840549 0.55017326 0.22425653 1.0
Ba Ba29 1 0.11589097 0.88183372 0.55848583 1.0
Ba Ba30 1 0.90031833 0.46397207 0.77486737 1.0
Ba Ba31 1 0.56734981 0.80107616 0.10906379 1.0
Ba Ba32 1 0.23412852 0.13122301 0.44172646 1.0
Ba Ba33 1 0.87618458 0.75266688 0.69606997 1.0
Ba Ba34 1 0.54209021 0.08480990 0.03073279 1.0
Ba Ba35 1 0.20905838 0.41970484 0.36256654 1.0
Ba Ba36 1 0.10447195 0.86636535 0.80941095 1.0
Ba Ba37 1 0.78304685 0.21649851 0.14170275 1.0
Ba Ba38 1 0.43788301 0.53347856 0.47609650 1.0
Ba Ba39 1 0.23836940 0.11925059 0.69068403 1.0
Ba Ba40 1 0.91506322 0.45844527 0.03072569 1.0
Ba Ba41 1 0.57311564 0.78722110 0.35717403 1.0
Ba Ba42 1 0.11974528 0.23925383 0.80946795 1.0
Ba Ba43 1 0.80397312 0.57106152 0.14230522 1.0
Ba Ba44 1 0.45292386 0.90560303 0.47613928 1.0
Ba Ba45 1 0.88106144 0.11919146 0.69050647 1.0
Ba Ba46 1 0.54962800 0.45187946 0.02504435 1.0
Ba Ba47 1 0.21409383 0.78479550 0.35733347 1.0
Ba Ba48 1 0.76238119 0.86633495 0.80930421 1.0
Ba Ba49 1 0.42839509 0.19611621 0.14223328 1.0
Ba Ba50 1 0.09559773 0.53273738 0.47615397 1.0
Pd Pd51 1 0.47765774 0.51709370 0.88014330 1.0
Pd Pd52 1 0.14826483 0.85562624 0.21399560 1.0
Pd Pd53 1 0.81110829 0.18427003 0.54687885 1.0
Pd Pd54 1 0.47967476 0.95982378 0.87924667 1.0
Pd Pd55 1 0.14865713 0.29231009 0.21357987 1.0
Pd Pd56 1 0.81264536 0.62607230 0.54627402 1.0
Pd Pd57 1 0.66455772 0.33026803 0.69324113 1.0
Pd Pd58 1 0.33653707 0.66558337 0.02613324 1.0
Pd Pd59 1 0.99726338 0.99620041 0.35997124 1.0
Pd Pd60 1 0.04035540 0.51818666 0.87919763 1.0
Pd Pd61 1 0.70685005 0.85166091 0.21437597 1.0
Pd Pd62 1 0.37259773 0.18433401 0.54721618 1.0
Pd Pd63 1 0.19483247 0.80792151 0.70135200 1.0
Pd Pd64 1 0.86082294 0.13975635 0.03412778 1.0
Pd Pd65 1 0.52705026 0.47388892 0.36804378 1.0
Pd Pd66 1 0.19319561 0.38619407 0.70163166 1.0
Pd Pd67 1 0.86056848 0.72191401 0.03465373 1.0
Pd Pd68 1 0.52667040 0.05288462 0.36844332 1.0
Pd Pd69 1 0.00041759 0.00121525 0.89500828 1.0
Pd Pd70 1 0.66623166 0.33419565 0.22866123 1.0
Pd Pd71 1 0.33406662 0.66824046 0.56165839 1.0
Pd Pd72 1 0.61274068 0.80759233 0.70140036 1.0
Pd Pd73 1 0.27961912 0.14038738 0.03400042 1.0
Pd Pd74 1 0.94547212 0.47342460 0.36864027 1.0
O O75 1 0.66336539 0.32703386 0.83426481 1.0
O O76 1 0.33612621 0.66374885 0.16826685 1.0
O O77 1 0.99663568 0.99392280 0.50105263 1.0
O O78 1 0.00123611 0.00256399 0.74896782 1.0
O O79 1 0.66604731 0.33545614 0.08186236 1.0
O O80 1 0.33430367 0.66958531 0.41559789 1.0
O O81 1 0.50114579 0.00071357 0.12506617 1.0
O O82 1 0.16686797 0.33354433 0.45796583 1.0
O O83 1 0.83378766 0.66702656 0.79130306 1.0
O O84 1 0.99937888 0.49888432 0.12514072 1.0