Ce2Si2O7
传统材料 TRAMP-ID: mp-582983 · 空间群: Pca2_1 (#29)
基础信息
化学式
Ce2Si2O7
MP-ID
mp-582983
元素数
3
位点数
132
密度
5.1103
g/cm³
体积
1,748.44
ų
晶胞参数 a
7.3138
Å
晶胞参数 b
10.1616
Å
晶胞参数 c
23.5259
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pca2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-3.52937
eV/atom
能量/原子
-8.74394
eV/atom
凸包距离
0.0344
eV/atom
未修正能量
-8.3068
eV/atom
体积/原子
13.25
ų
c/a 比
3.2167
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
24.0000
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.013730
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 · 0.636
元素家族
N/A
溶质分数
0.364
间隙分数
0.182
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.578
家族
Interstitial Alloy
基质元素
O · 0.636
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-582983
参考引用
The crystal structure and related material properties of Ce2Si2O7 were obtained from the Materials Project database (MP-ID: mp-582983, 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_Ce2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31379661
_cell_length_b 10.16157793
_cell_length_c 23.52592391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Si2O7
_chemical_formula_sum 'Ce24 Si24 O84'
_cell_volume 1748.43994167
_cell_formula_units_Z 12
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
Ce Ce0 1 0.58551671 0.63573229 0.83598002 1.0
Ce Ce1 1 0.12024271 0.50526383 0.92380425 1.0
Ce Ce2 1 0.85736005 0.73625382 0.68650498 1.0
Ce Ce3 1 0.41448329 0.13573229 0.16401998 1.0
Ce Ce4 1 0.64267267 0.76339815 0.18268590 1.0
Ce Ce5 1 0.14263995 0.23625382 0.31349502 1.0
Ce Ce6 1 0.88732418 0.85693758 0.33952231 1.0
Ce Ce7 1 0.64267267 0.26339815 0.31731410 1.0
Ce Ce8 1 0.12024271 0.00526383 0.57619575 1.0
Ce Ce9 1 0.14263995 0.73625382 0.18650498 1.0
Ce Ce10 1 0.35732733 0.26339815 0.81731410 1.0
Ce Ce11 1 0.37480486 0.50604431 0.07771685 1.0
Ce Ce12 1 0.41448329 0.63573229 0.33598002 1.0
Ce Ce13 1 0.87975729 0.50526383 0.42380425 1.0
Ce Ce14 1 0.11267582 0.85693758 0.83952231 1.0
Ce Ce15 1 0.85736005 0.23625382 0.81349502 1.0
Ce Ce16 1 0.37480486 0.00604431 0.42228315 1.0
Ce Ce17 1 0.62519514 0.50604431 0.57771685 1.0
Ce Ce18 1 0.35732733 0.76339815 0.68268590 1.0
Ce Ce19 1 0.62519514 0.00604431 0.92228315 1.0
Ce Ce20 1 0.88732418 0.35693758 0.16047769 1.0
Ce Ce21 1 0.11267582 0.35693758 0.66047769 1.0
Ce Ce22 1 0.87975729 0.00526383 0.07619575 1.0
Ce Ce23 1 0.58551671 0.13573229 0.66401998 1.0
Si Si24 1 0.84895281 0.24158230 0.53271311 1.0
Si Si25 1 0.11295377 0.12627588 0.91567325 1.0
Si Si26 1 0.41950844 0.24349658 0.53632327 1.0
Si Si27 1 0.15104719 0.74158230 0.46728689 1.0
Si Si28 1 0.57367260 0.43429089 0.72079920 1.0
Si Si29 1 0.15104719 0.24158230 0.03271311 1.0
Si Si30 1 0.07309223 0.55812969 0.77686339 1.0
Si Si31 1 0.38332746 0.88066742 0.07887794 1.0
Si Si32 1 0.38332746 0.38066742 0.42112206 1.0
Si Si33 1 0.84895281 0.74158230 0.96728689 1.0
Si Si34 1 0.58049156 0.24349658 0.03632327 1.0
Si Si35 1 0.42632740 0.93429089 0.27920080 1.0
Si Si36 1 0.88704623 0.12627588 0.41567325 1.0
Si Si37 1 0.42632740 0.43429089 0.22079920 1.0
Si Si38 1 0.57367260 0.93429089 0.77920080 1.0
Si Si39 1 0.88704623 0.62627588 0.08432675 1.0
Si Si40 1 0.11295377 0.62627588 0.58432675 1.0
Si Si41 1 0.61667254 0.38066742 0.92112206 1.0
Si Si42 1 0.92690777 0.05812969 0.22313661 1.0
Si Si43 1 0.58049156 0.74349658 0.46367673 1.0
Si Si44 1 0.41950844 0.74349658 0.96367673 1.0
Si Si45 1 0.92690777 0.55812969 0.27686339 1.0
Si Si46 1 0.07309223 0.05812969 0.72313661 1.0
Si Si47 1 0.61667254 0.88066742 0.57887794 1.0
O O48 1 0.63712586 0.40146642 0.78696139 1.0
O O49 1 0.05193403 0.39623865 0.77530482 1.0
O O50 1 0.02258787 0.72083563 0.41224020 1.0
O O51 1 0.58185876 0.86951427 0.50855600 1.0
O O52 1 0.70135592 0.87887461 0.83127596 1.0
O O53 1 0.30533813 0.56000491 0.60404729 1.0
O O54 1 0.37837136 0.73236502 0.10850154 1.0
O O55 1 0.29864408 0.37887461 0.16872404 1.0
O O56 1 0.44127855 0.59662532 0.21796125 1.0
O O57 1 0.55872145 0.59662532 0.71796125 1.0
O O58 1 0.06163448 0.04688617 0.38837896 1.0
O O59 1 0.22023952 0.60071273 0.82570015 1.0
O O60 1 0.69466187 0.56000491 0.10404729 1.0
O O61 1 0.79860384 0.46067323 0.90216711 1.0
O O62 1 0.06163448 0.54688617 0.11162104 1.0
O O63 1 0.13458733 0.60164873 0.71195751 1.0
O O64 1 0.10640960 0.27585265 0.88753621 1.0
O O65 1 0.61497494 0.34448095 0.21764178 1.0
O O66 1 0.94806597 0.89623865 0.22469518 1.0
O O67 1 0.97741213 0.72083563 0.91224020 1.0
O O68 1 0.15998587 0.88950667 0.49098038 1.0
O O69 1 0.58185876 0.36951427 0.99144400 1.0
O O70 1 0.43753123 0.95243125 0.60765610 1.0
O O71 1 0.20139616 0.46067323 0.40216711 1.0
O O72 1 0.79860384 0.96067323 0.59783289 1.0
O O73 1 0.88497710 0.14626851 0.71357188 1.0
O O74 1 0.69466187 0.06000491 0.39595271 1.0
O O75 1 0.37837136 0.23236502 0.39149846 1.0
O O76 1 0.36287414 0.90146642 0.21303861 1.0
O O77 1 0.68224638 0.12015971 0.00825442 1.0
O O78 1 0.31775362 0.12015971 0.50825442 1.0
O O79 1 0.41814124 0.36951427 0.49144400 1.0
O O80 1 0.02258787 0.22083563 0.08775980 1.0
O O81 1 0.86541267 0.10164873 0.28804249 1.0
O O82 1 0.97741213 0.22083563 0.58775980 1.0
O O83 1 0.68224638 0.62015971 0.49174558 1.0
O O84 1 0.64047240 0.28802315 0.09930773 1.0
O O85 1 0.20139616 0.96067323 0.09783289 1.0
O O86 1 0.36287414 0.40146642 0.28696139 1.0
O O87 1 0.84001413 0.38950667 0.50901962 1.0
O O88 1 0.08761916 0.63194498 0.51464750 1.0
O O89 1 0.91238084 0.63194498 0.01464750 1.0
O O90 1 0.56246877 0.45243125 0.39234390 1.0
O O91 1 0.86541267 0.60164873 0.21195751 1.0
O O92 1 0.70135592 0.37887461 0.66872404 1.0
O O93 1 0.89359040 0.77585265 0.11246379 1.0
O O94 1 0.64047240 0.78802315 0.40069227 1.0
O O95 1 0.36362631 0.70551368 0.44792560 1.0
O O96 1 0.93836552 0.04688617 0.88837896 1.0
O O97 1 0.31775362 0.62015971 0.99174558 1.0
O O98 1 0.88497710 0.64626851 0.78642812 1.0
O O99 1 0.77976048 0.10071273 0.17429985 1.0
O O100 1 0.11502290 0.14626851 0.21357188 1.0
O O101 1 0.93836552 0.54688617 0.61162104 1.0
O O102 1 0.22023952 0.10071273 0.67429985 1.0
O O103 1 0.30533813 0.06000491 0.89595271 1.0
O O104 1 0.94806597 0.39623865 0.27530482 1.0
O O105 1 0.10640960 0.77585265 0.61246379 1.0
O O106 1 0.89359040 0.27585265 0.38753621 1.0
O O107 1 0.38502506 0.34448095 0.71764178 1.0
O O108 1 0.63712586 0.90146642 0.71303861 1.0
O O109 1 0.61497494 0.84448095 0.28235822 1.0
O O110 1 0.36362631 0.20551368 0.05207440 1.0
O O111 1 0.29864408 0.87887461 0.33127596 1.0
O O112 1 0.38502506 0.84448095 0.78235822 1.0
O O113 1 0.62162864 0.73236502 0.60850154 1.0
O O114 1 0.35952760 0.78802315 0.90069227 1.0
O O115 1 0.05193403 0.89623865 0.72469518 1.0
O O116 1 0.43753123 0.45243125 0.89234390 1.0
O O117 1 0.13458733 0.10164873 0.78804249 1.0
O O118 1 0.55872145 0.09662532 0.78203875 1.0
O O119 1 0.41814124 0.86951427 0.00855600 1.0
O O120 1 0.77976048 0.60071273 0.32570015 1.0
O O121 1 0.56246877 0.95243125 0.10765610 1.0
O O122 1 0.15998587 0.38950667 0.00901962 1.0
O O123 1 0.35952760 0.28802315 0.59930773 1.0
O O124 1 0.44127855 0.09662532 0.28203875 1.0
O O125 1 0.63637369 0.70551368 0.94792560 1.0
O O126 1 0.63637369 0.20551368 0.55207440 1.0
O O127 1 0.08761916 0.13194498 0.98535250 1.0
O O128 1 0.91238084 0.13194498 0.48535250 1.0
O O129 1 0.62162864 0.23236502 0.89149846 1.0
O O130 1 0.84001413 0.88950667 0.99098038 1.0
O O131 1 0.11502290 0.64626851 0.28642812 1.0