基础信息
化学式
Gd2(FeB)7
MP-ID
mp-680207
元素数
3
位点数
128
密度
7.8387
g/cm³
体积
1,323.73
ų
晶胞参数 a
7.0057
Å
晶胞参数 b
6.9885
Å
晶胞参数 c
27.0372
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pccn
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.47850
eV/atom
能量/原子
-8.86588
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.8659
eV/atom
体积/原子
10.34
ų
c/a 比
3.8593
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
53.5838
μB
磁有序
FiM
磁性位点数
44
磁化强度/体积
0.040480
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
Fe · 0.438
元素家族
3d-TM
溶质分数
0.563
间隙分数
0.438
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9833
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.1749
J/mol·K
Ω 参数
0.4358
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.926%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2622
越小混合越稳定
VEC
5.188
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-37.861
kJ/mol 且负值为放热混合
熵归一化
0.8950
固溶体倾向
0
相趋势
AM
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-680207
参考引用
The crystal structure and related material properties of Gd2(FeB)7 were obtained from the Materials Project database (MP-ID: mp-680207, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Gd2(FeB)7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00568453
_cell_length_b 6.98852794
_cell_length_c 27.03721212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2(FeB)7
_chemical_formula_sum 'Gd16 Fe56 B56'
_cell_volume 1323.72627996
_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
Gd Gd0 1 0.75000000 0.25000000 0.15636275 1.0
Gd Gd1 1 0.75000000 0.25000000 0.40610890 1.0
Gd Gd2 1 0.75000000 0.25000000 0.65636275 1.0
Gd Gd3 1 0.25000000 0.75000000 0.84363725 1.0
Gd Gd4 1 0.75000000 0.25000000 0.03131059 1.0
Gd Gd5 1 0.75000000 0.25000000 0.28129642 1.0
Gd Gd6 1 0.25000000 0.75000000 0.71870358 1.0
Gd Gd7 1 0.25000000 0.75000000 0.59389110 1.0
Gd Gd8 1 0.25000000 0.75000000 0.34363725 1.0
Gd Gd9 1 0.25000000 0.75000000 0.21870358 1.0
Gd Gd10 1 0.75000000 0.25000000 0.53131059 1.0
Gd Gd11 1 0.25000000 0.75000000 0.46868941 1.0
Gd Gd12 1 0.25000000 0.75000000 0.96868941 1.0
Gd Gd13 1 0.25000000 0.75000000 0.09389110 1.0
Gd Gd14 1 0.75000000 0.25000000 0.78129642 1.0
Gd Gd15 1 0.75000000 0.25000000 0.90610890 1.0
Fe Fe16 1 0.88104050 0.86558486 0.26674442 1.0
Fe Fe17 1 0.37732307 0.36677555 0.44915004 1.0
Fe Fe18 1 0.61712957 0.86354391 0.90855113 1.0
Fe Fe19 1 0.13596305 0.38299873 0.66214978 1.0
Fe Fe20 1 0.11895950 0.36558486 0.23325558 1.0
Fe Fe21 1 0.86428762 0.88108809 0.97952034 1.0
Fe Fe22 1 0.12883383 0.12688886 0.87716940 1.0
Fe Fe23 1 0.12883383 0.37311114 0.37716940 1.0
Fe Fe24 1 0.37116617 0.12688886 0.37716940 1.0
Fe Fe25 1 0.36868988 0.37623812 0.30504826 1.0
Fe Fe26 1 0.36428762 0.11891191 0.52047966 1.0
Fe Fe27 1 0.86428762 0.61891191 0.47952034 1.0
Fe Fe28 1 0.62883383 0.62688886 0.12283060 1.0
Fe Fe29 1 0.12267693 0.36677555 0.94915004 1.0
Fe Fe30 1 0.36868988 0.12376188 0.80504826 1.0
Fe Fe31 1 0.63571238 0.88108809 0.47952034 1.0
Fe Fe32 1 0.61895950 0.86558486 0.76674442 1.0
Fe Fe33 1 0.38104050 0.36558486 0.73325558 1.0
Fe Fe34 1 0.86403695 0.61700127 0.33785022 1.0
Fe Fe35 1 0.11895950 0.13441514 0.73325558 1.0
Fe Fe36 1 0.88287043 0.86354391 0.40855113 1.0
Fe Fe37 1 0.37732307 0.13322445 0.94915004 1.0
Fe Fe38 1 0.36428762 0.38108809 0.02047966 1.0
Fe Fe39 1 0.12267693 0.13322445 0.44915004 1.0
Fe Fe40 1 0.38287043 0.13645609 0.09144887 1.0
Fe Fe41 1 0.38104050 0.13441514 0.23325558 1.0
Fe Fe42 1 0.88287043 0.63645609 0.90855113 1.0
Fe Fe43 1 0.13131012 0.12376188 0.30504826 1.0
Fe Fe44 1 0.36403695 0.11700127 0.66214978 1.0
Fe Fe45 1 0.87732307 0.86677555 0.55084996 1.0
Fe Fe46 1 0.63596305 0.61700127 0.83785022 1.0
Fe Fe47 1 0.13131012 0.37623812 0.80504826 1.0
Fe Fe48 1 0.13571238 0.38108809 0.52047966 1.0
Fe Fe49 1 0.61895950 0.63441514 0.26674442 1.0
Fe Fe50 1 0.37116617 0.37311114 0.87716940 1.0
Fe Fe51 1 0.36403695 0.38299873 0.16214978 1.0
Fe Fe52 1 0.13571238 0.11891191 0.02047966 1.0
Fe Fe53 1 0.63131012 0.62376188 0.69495174 1.0
Fe Fe54 1 0.87732307 0.63322445 0.05084996 1.0
Fe Fe55 1 0.63596305 0.88299873 0.33785022 1.0
Fe Fe56 1 0.13596305 0.11700127 0.16214978 1.0
Fe Fe57 1 0.11712957 0.36354391 0.09144887 1.0
Fe Fe58 1 0.87116617 0.62688886 0.62283060 1.0
Fe Fe59 1 0.62267693 0.86677555 0.05084996 1.0
Fe Fe60 1 0.38287043 0.36354391 0.59144887 1.0
Fe Fe61 1 0.62267693 0.63322445 0.55084996 1.0
Fe Fe62 1 0.62883383 0.87311114 0.62283060 1.0
Fe Fe63 1 0.61712957 0.63645609 0.40855113 1.0
Fe Fe64 1 0.86403695 0.88299873 0.83785022 1.0
Fe Fe65 1 0.86868988 0.87623812 0.69495174 1.0
Fe Fe66 1 0.63131012 0.87623812 0.19495174 1.0
Fe Fe67 1 0.88104050 0.63441514 0.76674442 1.0
Fe Fe68 1 0.11712957 0.13645609 0.59144887 1.0
Fe Fe69 1 0.86868988 0.62376188 0.19495174 1.0
Fe Fe70 1 0.87116617 0.87311114 0.12283060 1.0
Fe Fe71 1 0.63571238 0.61891191 0.97952034 1.0
B B72 1 0.92212223 0.93383988 0.62262748 1.0
B B73 1 0.43970945 0.42224562 0.23358229 1.0
B B74 1 0.91935624 0.94791882 0.33769123 1.0
B B75 1 0.58064376 0.94791882 0.83769123 1.0
B B76 1 0.42212223 0.06616012 0.87737252 1.0
B B77 1 0.05799334 0.08197215 0.94922632 1.0
B B78 1 0.07313840 0.06996803 0.80547352 1.0
B B79 1 0.42212223 0.43383988 0.37737252 1.0
B B80 1 0.55799334 0.91802785 0.55077368 1.0
B B81 1 0.58064376 0.55208118 0.33769123 1.0
B B82 1 0.93970945 0.92224562 0.76641771 1.0
B B83 1 0.42686160 0.43003197 0.80547352 1.0
B B84 1 0.07787777 0.06616012 0.37737252 1.0
B B85 1 0.45082817 0.41718909 0.09159170 1.0
B B86 1 0.04917183 0.08281091 0.09159170 1.0
B B87 1 0.91935624 0.55208118 0.83769123 1.0
B B88 1 0.04917183 0.41718909 0.59159170 1.0
B B89 1 0.06029055 0.07775438 0.23358229 1.0
B B90 1 0.43970945 0.07775438 0.73358229 1.0
B B91 1 0.08064376 0.44791882 0.16230877 1.0
B B92 1 0.92686160 0.93003197 0.19452648 1.0
B B93 1 0.55799334 0.58197215 0.05077368 1.0
B B94 1 0.41935624 0.05208118 0.16230877 1.0
B B95 1 0.07313840 0.43003197 0.30547352 1.0
B B96 1 0.56029055 0.57775438 0.76641771 1.0
B B97 1 0.91682559 0.55097943 0.97959656 1.0
B B98 1 0.54917183 0.58281091 0.90840830 1.0
B B99 1 0.92686160 0.56996803 0.69452648 1.0
B B100 1 0.92212223 0.56616012 0.12262748 1.0
B B101 1 0.54917183 0.91718909 0.40840830 1.0
B B102 1 0.58317441 0.94902057 0.97959656 1.0
B B103 1 0.57787777 0.56616012 0.62262748 1.0
B B104 1 0.57313840 0.56996803 0.19452648 1.0
B B105 1 0.45082817 0.08281091 0.59159170 1.0
B B106 1 0.41935624 0.44791882 0.66230877 1.0
B B107 1 0.44200666 0.08197215 0.44922632 1.0
B B108 1 0.44200666 0.41802785 0.94922632 1.0
B B109 1 0.42686160 0.06996803 0.30547352 1.0
B B110 1 0.95082817 0.91718909 0.90840830 1.0
B B111 1 0.57787777 0.93383988 0.12262748 1.0
B B112 1 0.06029055 0.42224562 0.73358229 1.0
B B113 1 0.94200666 0.58197215 0.55077368 1.0
B B114 1 0.91682559 0.94902057 0.47959656 1.0
B B115 1 0.08317441 0.05097943 0.52040344 1.0
B B116 1 0.07787777 0.43383988 0.87737252 1.0
B B117 1 0.58317441 0.55097943 0.47959656 1.0
B B118 1 0.57313840 0.93003197 0.69452648 1.0
B B119 1 0.08317441 0.44902057 0.02040344 1.0
B B120 1 0.41682559 0.05097943 0.02040344 1.0
B B121 1 0.08064376 0.05208118 0.66230877 1.0
B B122 1 0.56029055 0.92224562 0.26641771 1.0
B B123 1 0.41682559 0.44902057 0.52040344 1.0
B B124 1 0.94200666 0.91802785 0.05077368 1.0
B B125 1 0.95082817 0.58281091 0.40840830 1.0
B B126 1 0.93970945 0.57775438 0.26641771 1.0
B B127 1 0.05799334 0.41802785 0.44922632 1.0