NbTe4
传统材料 TRAMP-ID: mp-568220 · 空间群: P4/ncc (#130)
基础信息
化学式
NbTe4
MP-ID
mp-568220
元素数
2
位点数
120
密度
6.5261
g/cm³
体积
3,684.19
ų
晶胞参数 a
13.2510
Å
晶胞参数 b
13.2510
Å
晶胞参数 c
20.9818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/ncc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.67227
eV/atom
能量/原子
-5.20717
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.8696
eV/atom
体积/原子
30.70
ų
c/a 比
1.5834
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
No
总磁矩
0.1482
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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
Te · 0.800
元素家族
N/A
溶质分数
0.200
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.724
家族
Binary Alloy
基质元素
Te · 0.800
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-568220
参考引用
The crystal structure and related material properties of NbTe4 were obtained from the Materials Project database (MP-ID: mp-568220, 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_NbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.25104300
_cell_length_b 13.25104300
_cell_length_c 20.98175000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTe4
_chemical_formula_sum 'Nb24 Te96'
_cell_volume 3684.18843228
_cell_formula_units_Z 24
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
Nb Nb0 1 0.00000000 0.50000000 0.92989800 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.40293200 1.0
Nb Nb3 1 0.00000000 0.50000000 0.23605900 1.0
Nb Nb4 1 0.50000000 0.00000000 0.41828000 1.0
Nb Nb5 1 0.50000000 0.00000000 0.26394100 1.0
Nb Nb6 1 0.50000000 0.50000000 0.90293200 1.0
Nb Nb7 1 0.00000000 0.50000000 0.58172000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.40293200 1.0
Nb Nb9 1 0.00000000 0.00000000 0.90293200 1.0
Nb Nb10 1 0.50000000 0.00000000 0.07010200 1.0
Nb Nb11 1 0.50000000 0.00000000 0.57010200 1.0
Nb Nb12 1 0.50000000 0.50000000 0.59706800 1.0
Nb Nb13 1 0.00000000 0.50000000 0.42989800 1.0
Nb Nb14 1 0.50000000 0.00000000 0.76394100 1.0
Nb Nb15 1 0.50000000 0.50000000 0.25000000 1.0
Nb Nb16 1 0.50000000 0.50000000 0.75000000 1.0
Nb Nb17 1 0.00000000 0.00000000 0.59706800 1.0
Nb Nb18 1 0.00000000 0.50000000 0.08172000 1.0
Nb Nb19 1 0.50000000 0.00000000 0.91828000 1.0
Nb Nb20 1 0.00000000 0.00000000 0.75000000 1.0
Nb Nb21 1 0.50000000 0.50000000 0.09706800 1.0
Nb Nb22 1 0.00000000 0.00000000 0.09706800 1.0
Nb Nb23 1 0.00000000 0.50000000 0.73605900 1.0
Te Te24 1 0.43781500 0.15299400 0.16766900 1.0
Te Te25 1 0.05932000 0.84468100 0.50046800 1.0
Te Te26 1 0.34468100 0.44068000 0.50046800 1.0
Te Te27 1 0.84468100 0.05932000 0.99953200 1.0
Te Te28 1 0.57627500 0.33637900 0.83014000 1.0
Te Te29 1 0.15299400 0.56218500 0.83233100 1.0
Te Te30 1 0.92372500 0.83637900 0.66986000 1.0
Te Te31 1 0.07818300 0.33721800 0.50288400 1.0
Te Te32 1 0.42372500 0.33637900 0.33014000 1.0
Te Te33 1 0.57341700 0.33616400 0.16919500 1.0
Te Te34 1 0.65531900 0.55932000 0.50046800 1.0
Te Te35 1 0.65299400 0.06218500 0.16766900 1.0
Te Te36 1 0.42372500 0.66362100 0.83014000 1.0
Te Te37 1 0.43781500 0.84700600 0.66766900 1.0
Te Te38 1 0.07818300 0.66278200 0.00288400 1.0
Te Te39 1 0.33616400 0.57341700 0.33080500 1.0
Te Te40 1 0.83616400 0.07341700 0.66919500 1.0
Te Te41 1 0.05932000 0.15531900 0.00046800 1.0
Te Te42 1 0.06786800 0.66685400 0.66351500 1.0
Te Te43 1 0.33314600 0.93213200 0.83648500 1.0
Te Te44 1 0.15299400 0.43781500 0.33233100 1.0
Te Te45 1 0.66362100 0.57627500 0.16986000 1.0
Te Te46 1 0.34700600 0.06218500 0.66766900 1.0
Te Te47 1 0.83721800 0.57818300 0.00288400 1.0
Te Te48 1 0.56218500 0.15299400 0.66766900 1.0
Te Te49 1 0.07341700 0.83616400 0.83080500 1.0
Te Te50 1 0.06218500 0.34700600 0.83233100 1.0
Te Te51 1 0.34700600 0.93781500 0.16766900 1.0
Te Te52 1 0.33637900 0.42372500 0.16986000 1.0
Te Te53 1 0.83637900 0.07627500 0.33014000 1.0
Te Te54 1 0.42181700 0.83721800 0.99711600 1.0
Te Te55 1 0.93781500 0.65299400 0.83233100 1.0
Te Te56 1 0.66383600 0.42658300 0.33080500 1.0
Te Te57 1 0.44068000 0.65531900 0.49953200 1.0
Te Te58 1 0.92658300 0.16383600 0.83080500 1.0
Te Te59 1 0.43213200 0.16685400 0.83648500 1.0
Te Te60 1 0.16685400 0.43213200 0.66351500 1.0
Te Te61 1 0.16383600 0.92658300 0.66919500 1.0
Te Te62 1 0.16362100 0.07627500 0.83014000 1.0
Te Te63 1 0.06218500 0.65299400 0.33233100 1.0
Te Te64 1 0.84468100 0.94068000 0.49953200 1.0
Te Te65 1 0.93781500 0.34700600 0.33233100 1.0
Te Te66 1 0.92372500 0.16362100 0.16986000 1.0
Te Te67 1 0.84700600 0.43781500 0.83233100 1.0
Te Te68 1 0.33616400 0.42658300 0.83080500 1.0
Te Te69 1 0.94068000 0.15531900 0.50046800 1.0
Te Te70 1 0.06786800 0.33314600 0.16351500 1.0
Te Te71 1 0.83637900 0.92372500 0.83014000 1.0
Te Te72 1 0.15531900 0.94068000 0.99953200 1.0
Te Te73 1 0.16362100 0.92372500 0.33014000 1.0
Te Te74 1 0.42658300 0.33616400 0.66919500 1.0
Te Te75 1 0.43213200 0.83314600 0.33648500 1.0
Te Te76 1 0.33637900 0.57627500 0.66986000 1.0
Te Te77 1 0.44068000 0.34468100 0.99953200 1.0
Te Te78 1 0.65299400 0.93781500 0.66766900 1.0
Te Te79 1 0.33314600 0.06786800 0.33648500 1.0
Te Te80 1 0.83314600 0.56786800 0.66351500 1.0
Te Te81 1 0.66278200 0.07818300 0.49711600 1.0
Te Te82 1 0.33721800 0.92181700 0.49711600 1.0
Te Te83 1 0.56786800 0.83314600 0.83648500 1.0
Te Te84 1 0.66278200 0.92181700 0.99711600 1.0
Te Te85 1 0.66383600 0.57341700 0.83080500 1.0
Te Te86 1 0.16278200 0.57818300 0.50288400 1.0
Te Te87 1 0.16685400 0.56786800 0.16351500 1.0
Te Te88 1 0.66685400 0.93213200 0.33648500 1.0
Te Te89 1 0.84700600 0.56218500 0.33233100 1.0
Te Te90 1 0.66362100 0.42372500 0.66986000 1.0
Te Te91 1 0.92181700 0.66278200 0.50288400 1.0
Te Te92 1 0.56786800 0.16685400 0.33648500 1.0
Te Te93 1 0.57627500 0.66362100 0.33014000 1.0
Te Te94 1 0.57818300 0.83721800 0.49711600 1.0
Te Te95 1 0.93213200 0.33314600 0.66351500 1.0
Te Te96 1 0.55932000 0.34468100 0.49953200 1.0
Te Te97 1 0.55932000 0.65531900 0.99953200 1.0
Te Te98 1 0.83314600 0.43213200 0.16351500 1.0
Te Te99 1 0.83616400 0.92658300 0.16919500 1.0
Te Te100 1 0.42181700 0.16278200 0.49711600 1.0
Te Te101 1 0.57341700 0.66383600 0.66919500 1.0
Te Te102 1 0.66685400 0.06786800 0.83648500 1.0
Te Te103 1 0.07627500 0.16362100 0.66986000 1.0
Te Te104 1 0.15531900 0.05932000 0.49953200 1.0
Te Te105 1 0.42658300 0.66383600 0.16919500 1.0
Te Te106 1 0.56218500 0.84700600 0.16766900 1.0
Te Te107 1 0.92658300 0.83616400 0.33080500 1.0
Te Te108 1 0.93213200 0.66685400 0.16351500 1.0
Te Te109 1 0.65531900 0.44068000 0.00046800 1.0
Te Te110 1 0.16278200 0.42181700 0.00288400 1.0
Te Te111 1 0.07341700 0.16383600 0.33080500 1.0
Te Te112 1 0.83721800 0.42181700 0.50288400 1.0
Te Te113 1 0.57818300 0.16278200 0.99711600 1.0
Te Te114 1 0.33721800 0.07818300 0.99711600 1.0
Te Te115 1 0.94068000 0.84468100 0.00046800 1.0
Te Te116 1 0.07627500 0.83637900 0.16986000 1.0
Te Te117 1 0.16383600 0.07341700 0.16919500 1.0
Te Te118 1 0.34468100 0.55932000 0.00046800 1.0
Te Te119 1 0.92181700 0.33721800 0.00288400 1.0