TbCeO4
传统材料 TRAMP-ID: mp-1101336 · 空间群: P2_13 (#198)
基础信息
化学式
TbCeO4
MP-ID
mp-1101336
元素数
3
位点数
96
密度
7.3496
g/cm³
体积
1,312.38
ų
晶胞参数 a
10.9485
Å
晶胞参数 b
10.9485
Å
晶胞参数 c
10.9485
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_13
点群
23
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-3.54037
eV/atom
能量/原子
-8.60148
eV/atom
凸包距离
0.0825
eV/atom
未修正能量
-8.1435
eV/atom
体积/原子
13.67
ų
c/a 比
1.0000
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
16.0029
μB
磁有序
FM
磁性位点数
36
磁化强度/体积
0.012190
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 · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.531
家族
O-rich Multi-Component
基质元素
O · 0.667
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1101336
参考引用
The crystal structure and related material properties of TbCeO4 were obtained from the Materials Project database (MP-ID: mp-1101336, 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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94847203
_cell_length_b 10.94847203
_cell_length_c 10.94847203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCeO4
_chemical_formula_sum 'Tb16 Ce16 O64'
_cell_volume 1312.38282942
_cell_formula_units_Z 16
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
Tb Tb0 1 0.12804440 0.62571287 0.12406355 1.0
Tb Tb1 1 0.12406355 0.12804440 0.62571287 1.0
Tb Tb2 1 0.12664838 0.87335162 0.37335162 1.0
Tb Tb3 1 0.12571287 0.37593645 0.87195560 1.0
Tb Tb4 1 0.37428713 0.62406355 0.37195560 1.0
Tb Tb5 1 0.37335162 0.12664838 0.87335162 1.0
Tb Tb6 1 0.37593645 0.87195560 0.12571287 1.0
Tb Tb7 1 0.37195560 0.37428713 0.62406355 1.0
Tb Tb8 1 0.62804440 0.87428713 0.87593645 1.0
Tb Tb9 1 0.62406355 0.37195560 0.37428713 1.0
Tb Tb10 1 0.62664838 0.62664838 0.62664838 1.0
Tb Tb11 1 0.62571287 0.12406355 0.12804440 1.0
Tb Tb12 1 0.87428713 0.87593645 0.62804440 1.0
Tb Tb13 1 0.87335162 0.37335162 0.12664838 1.0
Tb Tb14 1 0.87593645 0.62804440 0.87428713 1.0
Tb Tb15 1 0.87195560 0.12571287 0.37593645 1.0
Ce Ce16 1 0.12458854 0.37445034 0.37426650 1.0
Ce Ce17 1 0.12573350 0.87541146 0.87445034 1.0
Ce Ce18 1 0.12554966 0.62573350 0.62458854 1.0
Ce Ce19 1 0.12497604 0.12497604 0.12497604 1.0
Ce Ce20 1 0.37502396 0.87502396 0.62497604 1.0
Ce Ce21 1 0.37445034 0.37426650 0.12458854 1.0
Ce Ce22 1 0.37426650 0.12458854 0.37445034 1.0
Ce Ce23 1 0.37541146 0.62554966 0.87426650 1.0
Ce Ce24 1 0.62458854 0.12554966 0.62573350 1.0
Ce Ce25 1 0.62573350 0.62458854 0.12554966 1.0
Ce Ce26 1 0.62554966 0.87426650 0.37541146 1.0
Ce Ce27 1 0.62497604 0.37502396 0.87502396 1.0
Ce Ce28 1 0.87502396 0.62497604 0.37502396 1.0
Ce Ce29 1 0.87445034 0.12573350 0.87541146 1.0
Ce Ce30 1 0.87426650 0.37541146 0.62554966 1.0
Ce Ce31 1 0.87541146 0.87445034 0.12573350 1.0
O O32 1 0.99729276 0.74862647 0.24925020 1.0
O O33 1 0.00029141 0.99906781 0.24774994 1.0
O O34 1 0.00314166 0.75403028 0.99944853 1.0
O O35 1 0.00081252 0.00081252 0.00081252 1.0
O O36 1 0.99958515 0.00041485 0.50041485 1.0
O O37 1 0.99944853 0.00314166 0.75403028 1.0
O O38 1 0.00093219 0.74774994 0.49970859 1.0
O O39 1 0.99478732 0.25296671 0.75022020 1.0
O O40 1 0.24703329 0.24977980 0.49478732 1.0
O O41 1 0.24977980 0.49478732 0.24703329 1.0
O O42 1 0.24916163 0.25083837 0.74916163 1.0
O O43 1 0.24925020 0.99729276 0.74862647 1.0
O O44 1 0.25225006 0.99970859 0.49906781 1.0
O O45 1 0.25403028 0.50055147 0.99685834 1.0
O O46 1 0.25137353 0.74925020 0.50270724 1.0
O O47 1 0.25124042 0.75124042 0.74875958 1.0
O O48 1 0.24875958 0.24875958 0.24875958 1.0
O O49 1 0.24862647 0.25074980 0.00270724 1.0
O O50 1 0.24596972 0.49944853 0.49685834 1.0
O O51 1 0.24774994 0.00029141 0.99906781 1.0
O O52 1 0.25074980 0.00270724 0.24862647 1.0
O O53 1 0.25083837 0.74916163 0.24916163 1.0
O O54 1 0.25022020 0.50521268 0.74703329 1.0
O O55 1 0.25296671 0.75022020 0.99478732 1.0
O O56 1 0.50521268 0.74703329 0.25022020 1.0
O O57 1 0.49918748 0.99918748 0.50081252 1.0
O O58 1 0.50041485 0.99958515 0.00041485 1.0
O O59 1 0.50055147 0.99685834 0.25403028 1.0
O O60 1 0.49906781 0.25225006 0.99970859 1.0
O O61 1 0.49685834 0.24596972 0.49944853 1.0
O O62 1 0.50270724 0.25137353 0.74925020 1.0
O O63 1 0.49970859 0.00093219 0.74774994 1.0
O O64 1 0.50029141 0.50093219 0.75225006 1.0
O O65 1 0.49729276 0.75137353 0.75074980 1.0
O O66 1 0.50314166 0.74596972 0.00055147 1.0
O O67 1 0.49944853 0.49685834 0.24596972 1.0
O O68 1 0.49958515 0.49958515 0.49958515 1.0
O O69 1 0.50081252 0.49918748 0.99918748 1.0
O O70 1 0.50093219 0.75225006 0.50029141 1.0
O O71 1 0.49478732 0.24703329 0.24977980 1.0
O O72 1 0.74703329 0.25022020 0.50521268 1.0
O O73 1 0.74977980 0.00521268 0.75296671 1.0
O O74 1 0.74916163 0.24916163 0.25083837 1.0
O O75 1 0.74925020 0.50270724 0.25137353 1.0
O O76 1 0.75225006 0.50029141 0.50093219 1.0
O O77 1 0.75403028 0.99944853 0.00314166 1.0
O O78 1 0.75137353 0.75074980 0.49729276 1.0
O O79 1 0.75124042 0.74875958 0.25124042 1.0
O O80 1 0.74875958 0.25124042 0.75124042 1.0
O O81 1 0.74862647 0.24925020 0.99729276 1.0
O O82 1 0.74596972 0.00055147 0.50314166 1.0
O O83 1 0.74774994 0.49970859 0.00093219 1.0
O O84 1 0.75074980 0.49729276 0.75137353 1.0
O O85 1 0.75083837 0.75083837 0.75083837 1.0
O O86 1 0.75022020 0.99478732 0.25296671 1.0
O O87 1 0.75296671 0.74977980 0.00521268 1.0
O O88 1 0.00521268 0.75296671 0.74977980 1.0
O O89 1 0.99906781 0.24774994 0.00029141 1.0
O O90 1 0.00041485 0.50041485 0.99958515 1.0
O O91 1 0.00055147 0.50314166 0.74596972 1.0
O O92 1 0.99918748 0.50081252 0.49918748 1.0
O O93 1 0.99685834 0.25403028 0.50055147 1.0
O O94 1 0.00270724 0.24862647 0.25074980 1.0
O O95 1 0.99970859 0.49906781 0.25225006 1.0