Zr3S4
传统材料 TRAMP-ID: mp-684749 · 空间群: P-1 (#2)
基础信息
化学式
Zr3S4
MP-ID
mp-684749
元素数
2
位点数
56
密度
4.8122
g/cm³
体积
1,109.55
ų
晶胞参数 a
7.3341
Å
晶胞参数 b
7.2974
Å
晶胞参数 c
29.2889
Å
α 角
60.10
°
β 角
60.18
°
γ 角
59.86
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.86078
eV/atom
能量/原子
-7.88831
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.6009
eV/atom
体积/原子
19.81
ų
c/a 比
3.9936
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
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.653
家族
Binary Alloy
基质元素
S · 0.571
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-684749
参考引用
The crystal structure and related material properties of Zr3S4 were obtained from the Materials Project database (MP-ID: mp-684749, 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_Zr3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33405256
_cell_length_b 7.29740337
_cell_length_c 29.28893273
_cell_angle_alpha 60.09577949
_cell_angle_beta 60.17805391
_cell_angle_gamma 59.86443726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3S4
_chemical_formula_sum 'Zr24 S32'
_cell_volume 1109.55134242
_cell_formula_units_Z 8
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
Zr Zr0 1 0.98192534 0.99181048 0.99754449 1.0
Zr Zr1 1 0.51253254 0.99089888 0.00308499 1.0
Zr Zr2 1 -0.00000000 0.50000000 0.12500000 1.0
Zr Zr3 1 0.98391643 0.01637222 0.36902547 1.0
Zr Zr4 1 -0.00000000 0.00000000 0.12500000 1.0
Zr Zr5 1 0.50000000 0.50000000 0.12500000 1.0
Zr Zr6 1 0.01807466 0.00818952 0.25245551 1.0
Zr Zr7 1 0.98300898 0.54299656 -0.00058982 1.0
Zr Zr8 1 0.51896604 0.00116605 0.37716662 1.0
Zr Zr9 1 0.51948873 0.46433048 0.37758629 1.0
Zr Zr10 1 0.48746746 0.00910112 0.24691501 1.0
Zr Zr11 1 0.98058614 0.98994389 0.74782082 1.0
Zr Zr12 1 0.01941386 0.01005611 0.50217918 1.0
Zr Zr13 1 0.01699102 0.45700344 0.25058982 1.0
Zr Zr14 1 -0.00000000 0.00000000 0.62500000 1.0
Zr Zr15 1 0.50000000 0.50000000 0.62500000 1.0
Zr Zr16 1 0.51896277 0.98327747 0.75426169 1.0
Zr Zr17 1 0.48103723 0.01672253 0.49573831 1.0
Zr Zr18 1 0.01975571 0.45953339 0.50191068 1.0
Zr Zr19 1 0.50000000 0.00000000 0.62500000 1.0
Zr Zr20 1 0.01608357 0.98362778 0.88097453 1.0
Zr Zr21 1 0.48051127 0.53566952 0.87241371 1.0
Zr Zr22 1 0.98024429 0.54046661 0.74808932 1.0
Zr Zr23 1 0.48103396 0.99883395 0.87283338 1.0
S S24 1 0.24566231 0.25571653 0.06173514 1.0
S S25 1 0.27416855 0.23540923 0.17925500 1.0
S S26 1 0.25213147 0.75071857 0.06005106 1.0
S S27 1 0.24173204 0.74077753 0.19011747 1.0
S S28 1 0.25822051 0.23893717 0.31358205 1.0
S S29 1 0.75826796 0.25922247 0.05988253 1.0
S S30 1 0.72583145 0.76459077 0.07074500 1.0
S S31 1 0.26155129 0.73978688 0.31382067 1.0
S S32 1 0.74786853 0.24928143 0.18994894 1.0
S S33 1 0.23865149 0.26701592 0.43055499 1.0
S S34 1 0.24772120 0.75169447 0.43621971 1.0
S S35 1 0.72954239 0.26758726 0.30699295 1.0
S S36 1 0.25427575 0.25064134 0.56381214 1.0
S S37 1 0.75433769 0.74428347 0.18826486 1.0
S S38 1 0.75903476 0.23850461 0.43931424 1.0
S S39 1 0.75367808 0.74892643 0.31045612 1.0
S S40 1 0.24381304 0.24770527 0.69059201 1.0
S S41 1 0.25522320 0.73834014 0.56369243 1.0
S S42 1 0.26308465 0.74298872 0.68801738 1.0
S S43 1 0.73691535 0.25701128 0.56198262 1.0
S S44 1 0.24142953 0.25952294 0.81073414 1.0
S S45 1 0.75857047 0.74047706 0.43926586 1.0
S S46 1 0.74477680 0.26165986 0.68630757 1.0
S S47 1 0.75618696 0.75229373 0.55940799 1.0
S S48 1 0.24096524 0.76149539 0.81068576 1.0
S S49 1 0.24632192 0.25107357 0.93954388 1.0
S S50 1 0.27045761 0.73241274 0.94300705 1.0
S S51 1 0.75227880 0.24830553 0.81378029 1.0
S S52 1 0.74572425 0.74935866 0.68618786 1.0
S S53 1 0.73844871 0.26021312 0.93617933 1.0
S S54 1 0.76134851 0.73298408 0.81944501 1.0
S S55 1 0.74177949 0.76106283 0.93641795 1.0