基础信息
化学式
Ba4Ce2O7
MP-ID
mp-778589
元素数
3
位点数
78
密度
5.4597
g/cm³
体积
1,718.18
ų
晶胞参数 a
19.1979
Å
晶胞参数 b
11.3793
Å
晶胞参数 c
7.8669
Å
α 角
90.00
°
β 角
91.26
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-3.11288
eV/atom
能量/原子
-7.28099
eV/atom
凸包距离
0.0829
eV/atom
未修正能量
-6.9111
eV/atom
体积/原子
22.03
ų
c/a 比
0.4098
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
Yes
总磁矩
10.3529
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.006030
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
O · 0.538
元素家族
N/A
溶质分数
0.462
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.432
家族
O-rich Multi-Component
基质元素
O · 0.538
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-778589
参考引用
The crystal structure and related material properties of Ba4Ce2O7 were obtained from the Materials Project database (MP-ID: mp-778589, 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_Ba4Ce2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.19785121
_cell_length_b 11.37933552
_cell_length_c 7.86691282
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.26491590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Ce2O7
_chemical_formula_sum 'Ba24 Ce12 O42'
_cell_volume 1718.17746079
_cell_formula_units_Z 6
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 0.08576084 0.40086655 0.83669486 1.0
Ba Ba1 1 0.08911882 0.75216598 0.97439646 1.0
Ba Ba2 1 0.08576084 0.09913345 0.33669486 1.0
Ba Ba3 1 0.08911882 0.74783402 0.47439646 1.0
Ba Ba4 1 0.24885069 0.94423636 0.69866381 1.0
Ba Ba5 1 0.25414533 0.27190662 0.53129591 1.0
Ba Ba6 1 0.24885069 0.55576364 0.19866381 1.0
Ba Ba7 1 0.25414533 0.22809338 0.03129591 1.0
Ba Ba8 1 0.41968171 0.77922990 0.01606838 1.0
Ba Ba9 1 0.41015059 0.44515911 0.83277318 1.0
Ba Ba10 1 0.41968171 0.72077010 0.51606838 1.0
Ba Ba11 1 0.41015059 0.05484089 0.33277318 1.0
Ba Ba12 1 0.58984941 0.94515911 0.66722682 1.0
Ba Ba13 1 0.58031829 0.27922990 0.48393162 1.0
Ba Ba14 1 0.58984941 0.55484089 0.16722682 1.0
Ba Ba15 1 0.58031829 0.22077010 0.98393162 1.0
Ba Ba16 1 0.74585467 0.77190662 0.96870409 1.0
Ba Ba17 1 0.75114931 0.44423636 0.80133619 1.0
Ba Ba18 1 0.74585467 0.72809338 0.46870409 1.0
Ba Ba19 1 0.75114931 0.05576364 0.30133619 1.0
Ba Ba20 1 0.91088118 0.25216598 0.52560354 1.0
Ba Ba21 1 0.91423916 0.90086655 0.66330514 1.0
Ba Ba22 1 0.91088118 0.24783402 0.02560354 1.0
Ba Ba23 1 0.91423916 0.59913345 0.16330514 1.0
Ce Ce24 1 0.08128616 0.07525197 0.82615641 1.0
Ce Ce25 1 0.08128616 0.42474803 0.32615641 1.0
Ce Ce26 1 0.24084339 0.57755177 0.68928709 1.0
Ce Ce27 1 0.24084339 0.92244823 0.18928709 1.0
Ce Ce28 1 0.41705597 0.07976239 0.82249671 1.0
Ce Ce29 1 0.41705597 0.42023761 0.32249671 1.0
Ce Ce30 1 0.58294403 0.57976239 0.67750329 1.0
Ce Ce31 1 0.58294403 0.92023761 0.17750329 1.0
Ce Ce32 1 0.75915661 0.07755177 0.81071291 1.0
Ce Ce33 1 0.75915661 0.42244823 0.31071291 1.0
Ce Ce34 1 0.91871384 0.57525197 0.67384359 1.0
Ce Ce35 1 0.91871384 0.92474803 0.17384359 1.0
O O36 1 0.00239324 0.20845820 0.78659075 1.0
O O37 1 0.00239324 0.29154180 0.28659075 1.0
O O38 1 0.07808500 0.95908119 0.61193822 1.0
O O39 1 0.07808500 0.54091881 0.11193822 1.0
O O40 1 0.16257401 0.19430723 0.76471513 1.0
O O41 1 0.14792753 0.50490412 0.55179051 1.0
O O42 1 0.16257401 0.30569277 0.26471513 1.0
O O43 1 0.14792753 0.99509588 0.05179051 1.0
O O44 1 0.19567324 0.74428992 0.75483085 1.0
O O45 1 0.23759131 0.45636925 0.89978581 1.0
O O46 1 0.19567324 0.75571008 0.25483085 1.0
O O47 1 0.23759131 0.04363075 0.39978581 1.0
O O48 1 0.33149029 0.50094556 0.52950246 1.0
O O49 1 0.34990644 0.23245579 0.78373430 1.0
O O50 1 0.33149029 0.99905444 0.02950246 1.0
O O51 1 0.34990644 0.26754421 0.28373430 1.0
O O52 1 0.38993209 0.93722237 0.64470405 1.0
O O53 1 0.38993209 0.56277763 0.14470405 1.0
O O54 1 0.48947379 0.65357453 0.81032775 1.0
O O55 1 0.51052621 0.15357453 0.68967225 1.0
O O56 1 0.50000000 0.50000000 0.50000000 1.0
O O57 1 0.48947379 0.84642547 0.31032775 1.0
O O58 1 0.51052621 0.34642547 0.18967225 1.0
O O59 1 0.50000000 0.00000000 0.00000000 1.0
O O60 1 0.61006791 0.43722237 0.85529595 1.0
O O61 1 0.61006791 0.06277763 0.35529595 1.0
O O62 1 0.65009356 0.73245579 0.71626570 1.0
O O63 1 0.66850971 0.00094556 0.97049754 1.0
O O64 1 0.65009356 0.76754421 0.21626570 1.0
O O65 1 0.66850971 0.49905444 0.47049754 1.0
O O66 1 0.76240869 0.95636925 0.60021419 1.0
O O67 1 0.80432676 0.24428992 0.74516915 1.0
O O68 1 0.76240869 0.54363075 0.10021419 1.0
O O69 1 0.80432676 0.25571008 0.24516915 1.0
O O70 1 0.85207247 0.00490412 0.94820949 1.0
O O71 1 0.83742599 0.69430723 0.73528487 1.0
O O72 1 0.85207247 0.49509588 0.44820949 1.0
O O73 1 0.83742599 0.80569277 0.23528487 1.0
O O74 1 0.92191500 0.45908119 0.88806178 1.0
O O75 1 0.92191500 0.04091881 0.38806178 1.0
O O76 1 0.99760676 0.70845820 0.71340925 1.0
O O77 1 0.99760676 0.79154180 0.21340925 1.0
