CeErS3
传统材料 TRAMP-ID: mp-638813 · 空间群: Pnma (#62)
基础信息
化学式
CeErS3
MP-ID
mp-638813
元素数
3
位点数
60
密度
5.8374
g/cm³
体积
1,377.63
ų
晶胞参数 a
3.9523
Å
晶胞参数 b
16.4659
Å
晶胞参数 c
21.1687
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
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
-2.33954
eV/atom
能量/原子
-6.92291
eV/atom
凸包距离
0.0152
eV/atom
未修正能量
-6.6211
eV/atom
体积/原子
22.96
ų
c/a 比
5.3560
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
11.1531
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.008100
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
S · 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
0.524
家族
S-rich Multi-Component
基质元素
S · 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-638813
参考引用
The crystal structure and related material properties of CeErS3 were obtained from the Materials Project database (MP-ID: mp-638813, 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_CeErS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95232435
_cell_length_b 16.46592656
_cell_length_c 21.16864609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeErS3
_chemical_formula_sum 'Ce12 Er12 S36'
_cell_volume 1377.62759760
_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 0.75000000 0.33643389 0.74525938 1.0
Ce Ce1 1 0.75000000 0.83643389 0.75474062 1.0
Ce Ce2 1 0.75000000 0.67021309 0.91290844 1.0
Ce Ce3 1 0.25000000 0.69572633 0.57809061 1.0
Ce Ce4 1 0.25000000 0.19572633 0.92190939 1.0
Ce Ce5 1 0.75000000 0.30427367 0.42190939 1.0
Ce Ce6 1 0.75000000 0.80427367 0.07809061 1.0
Ce Ce7 1 0.25000000 0.16356611 0.24525938 1.0
Ce Ce8 1 0.75000000 0.17021309 0.58709156 1.0
Ce Ce9 1 0.25000000 0.66356611 0.25474062 1.0
Ce Ce10 1 0.25000000 0.32978691 0.08709156 1.0
Ce Ce11 1 0.25000000 0.82978691 0.41290844 1.0
Er Er12 1 0.75000000 0.05575284 0.06991929 1.0
Er Er13 1 0.25000000 0.06614504 0.42088458 1.0
Er Er14 1 0.25000000 0.44424716 0.56991929 1.0
Er Er15 1 0.75000000 0.93385496 0.57911542 1.0
Er Er16 1 0.25000000 0.59521488 0.74847719 1.0
Er Er17 1 0.75000000 0.43385496 0.92088458 1.0
Er Er18 1 0.75000000 0.40478512 0.25152281 1.0
Er Er19 1 0.25000000 0.94424716 0.93008071 1.0
Er Er20 1 0.75000000 0.55575284 0.43008071 1.0
Er Er21 1 0.75000000 0.90478512 0.24847719 1.0
Er Er22 1 0.25000000 0.56614504 0.07911542 1.0
Er Er23 1 0.25000000 0.09521488 0.75152281 1.0
S S24 1 0.25000000 0.96167829 0.31821403 1.0
S S25 1 0.75000000 0.28949896 0.98400419 1.0
S S26 1 0.25000000 0.93868214 0.05916844 1.0
S S27 1 0.25000000 0.94478532 0.80460054 1.0
S S28 1 0.25000000 0.54530156 0.94725957 1.0
S S29 1 0.75000000 0.27070323 0.17800059 1.0
S S30 1 0.75000000 0.84001340 0.93557672 1.0
S S31 1 0.75000000 0.45469844 0.05274043 1.0
S S32 1 0.75000000 0.67983192 0.68261228 1.0
S S33 1 0.25000000 0.21050104 0.48400419 1.0
S S34 1 0.75000000 0.05521468 0.19539946 1.0
S S35 1 0.25000000 0.04530156 0.55274043 1.0
S S36 1 0.75000000 0.14698900 0.35091083 1.0
S S37 1 0.75000000 0.06131786 0.94083156 1.0
S S38 1 0.25000000 0.71050104 0.01599581 1.0
S S39 1 0.75000000 0.78949896 0.51599581 1.0
S S40 1 0.75000000 0.55521468 0.30460054 1.0
S S41 1 0.25000000 0.44478532 0.69539946 1.0
S S42 1 0.25000000 0.46167829 0.18178597 1.0
S S43 1 0.25000000 0.22929677 0.67800059 1.0
S S44 1 0.25000000 0.72929677 0.82199941 1.0
S S45 1 0.25000000 0.85301100 0.64908917 1.0
S S46 1 0.25000000 0.15998660 0.06442328 1.0
S S47 1 0.75000000 0.64698900 0.14908917 1.0
S S48 1 0.25000000 0.32016808 0.31738772 1.0
S S49 1 0.75000000 0.77070323 0.32199941 1.0
S S50 1 0.25000000 0.82016808 0.18261228 1.0
S S51 1 0.75000000 0.34001340 0.56442328 1.0
S S52 1 0.75000000 0.03832171 0.68178597 1.0
S S53 1 0.25000000 0.65998660 0.43557672 1.0
S S54 1 0.75000000 0.95469844 0.44725957 1.0
S S55 1 0.25000000 0.43868214 0.44083156 1.0
S S56 1 0.75000000 0.53832171 0.81821403 1.0
S S57 1 0.75000000 0.17983192 0.81738772 1.0
S S58 1 0.75000000 0.56131786 0.55916844 1.0
S S59 1 0.25000000 0.35301100 0.85091083 1.0