Fe
传统材料 TRAMP-ID: mp-1245108 · 空间群: P1 (#1)
基础信息
化学式
Fe
MP-ID
mp-1245108
元素数
1
位点数
100
密度
7.9656
g/cm³
体积
1,164.17
ų
晶胞参数 a
10.4063
Å
晶胞参数 b
10.7086
Å
晶胞参数 c
10.4560
Å
α 角
87.98
°
β 角
91.19
°
γ 角
89.51
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.27946
eV/atom
能量/原子
-8.19057
eV/atom
凸包距离
0.2795
eV/atom
未修正能量
-8.1906
eV/atom
体积/原子
11.64
ų
c/a 比
1.0048
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
205.3567
μB
磁有序
FiM
磁性位点数
100
磁化强度/体积
0.176400
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 · 1.000
元素家族
N/A
溶质分数
0.000
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.597
家族
Pure Metal
基质元素
Fe · 1.000
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-1245108
参考引用
The crystal structure and related material properties of Fe were obtained from the Materials Project database (MP-ID: mp-1245108, 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_Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40633058
_cell_length_b 10.70864261
_cell_length_c 10.45599052
_cell_angle_alpha 87.98403791
_cell_angle_beta 91.19110178
_cell_angle_gamma 89.51251713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe
_chemical_formula_sum Fe100
_cell_volume 1164.16870657
_cell_formula_units_Z 100
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
Fe Fe0 1 0.56778100 0.46128600 0.60395000 1.0
Fe Fe1 1 0.82153600 0.24746700 0.37245200 1.0
Fe Fe2 1 0.85259800 0.82222700 0.73812000 1.0
Fe Fe3 1 0.16926800 0.65513600 0.96052100 1.0
Fe Fe4 1 0.78493000 0.19260400 0.58304200 1.0
Fe Fe5 1 0.70178000 0.76745200 0.12192100 1.0
Fe Fe6 1 0.38933600 0.44786300 0.73752800 1.0
Fe Fe7 1 0.00584300 0.48084000 0.77683800 1.0
Fe Fe8 1 0.97047400 0.35032200 0.54487800 1.0
Fe Fe9 1 0.03503700 0.28587100 0.96187200 1.0
Fe Fe10 1 0.21326300 0.42229900 0.89679200 1.0
Fe Fe11 1 0.14644100 0.10020300 0.08512000 1.0
Fe Fe12 1 0.90545900 0.24866100 0.76706400 1.0
Fe Fe13 1 0.03331000 0.07199700 0.87341000 1.0
Fe Fe14 1 0.12789200 0.61885000 0.23925800 1.0
Fe Fe15 1 0.41099300 0.54259900 0.94684000 1.0
Fe Fe16 1 0.41649300 0.17178100 0.48371300 1.0
Fe Fe17 1 0.08844800 0.83229400 0.82797700 1.0
Fe Fe18 1 0.80561500 0.17394600 0.95957600 1.0
Fe Fe19 1 0.56758000 0.99030000 0.21791700 1.0
Fe Fe20 1 0.59635300 0.66005500 0.50577700 1.0
Fe Fe21 1 0.38912700 0.97665300 0.61712100 1.0
Fe Fe22 1 0.27685800 0.50019000 0.12058300 1.0
Fe Fe23 1 0.50098200 0.21005100 0.27742100 1.0
Fe Fe24 1 0.18619100 0.00516100 0.47548300 1.0
Fe Fe25 1 0.64508600 0.03383400 0.87341800 1.0
Fe Fe26 1 0.38754900 0.78546600 0.48382000 1.0
Fe Fe27 1 0.60350700 0.28686000 0.47777400 1.0
Fe Fe28 1 0.82295900 0.04289100 0.76104900 1.0
Fe Fe29 1 0.90751200 0.90224000 0.20019800 1.0
Fe Fe30 1 0.93478000 0.11436700 0.14877800 1.0
Fe Fe31 1 0.33293000 0.35760800 0.29661100 1.0
Fe Fe32 1 0.04286800 0.20933500 0.35202300 1.0
Fe Fe33 1 0.44655300 0.31406100 0.90841700 1.0
Fe Fe34 1 0.24749000 0.81511000 0.31096200 1.0
Fe Fe35 1 0.73744300 0.86760500 0.33352100 1.0
Fe Fe36 1 0.37238000 0.38702400 0.50627000 1.0
Fe Fe37 1 0.87458500 0.32312100 0.12556900 1.0
Fe Fe38 1 0.68777900 0.38985300 0.24925700 1.0
Fe Fe39 1 0.96594300 0.57416100 0.46906100 1.0
Fe Fe40 1 0.02564100 0.81273500 0.39788800 1.0
Fe Fe41 1 0.24549400 0.95015700 0.95767400 1.0
Fe Fe42 1 0.42054600 0.98825800 0.38512200 1.0
Fe Fe43 1 0.57248300 0.87262900 0.72820600 1.0
Fe Fe44 1 0.00620300 0.12457700 0.59551200 1.0
Fe Fe45 1 0.53921600 0.59643000 0.14752800 1.0
Fe Fe46 1 0.91126200 0.66794700 0.92172300 1.0
Fe Fe47 1 0.91387300 0.90435800 0.96648800 1.0
Fe Fe48 1 0.35003600 0.60314400 0.32263300 1.0
Fe Fe49 1 0.60179200 0.45594600 0.82037100 1.0
Fe Fe50 1 0.32244600 0.24504000 0.10124100 1.0
Fe Fe51 1 0.26086500 0.14740600 0.30357300 1.0
Fe Fe52 1 0.64341700 0.24323100 0.78567900 1.0
Fe Fe53 1 0.83379900 0.42603600 0.90493000 1.0
Fe Fe54 1 0.65868300 0.34763500 0.02026300 1.0
Fe Fe55 1 0.24486100 0.63019300 0.74979600 1.0
Fe Fe56 1 0.92932500 0.44952300 0.29331800 1.0
Fe Fe57 1 0.14879400 0.43628800 0.38634400 1.0
Fe Fe58 1 0.10057000 0.98860200 0.27044500 1.0
Fe Fe59 1 0.77286200 0.39388600 0.68142800 1.0
Fe Fe60 1 0.67665600 0.60417300 0.93863200 1.0
Fe Fe61 1 0.50808400 0.78465800 0.28020900 1.0
Fe Fe62 1 0.71212700 0.81914900 0.90055600 1.0
Fe Fe63 1 0.71232100 0.17201500 0.18951500 1.0
Fe Fe64 1 0.33347600 0.73546000 0.10644500 1.0
Fe Fe65 1 0.02223000 0.50625900 0.05357200 1.0
Fe Fe66 1 0.72035900 0.62120000 0.31207000 1.0
Fe Fe67 1 0.37592300 0.59034600 0.56514800 1.0
Fe Fe68 1 0.52691700 0.47891300 0.36483800 1.0
Fe Fe69 1 0.58667900 0.88181500 0.50307500 1.0
Fe Fe70 1 0.65754500 0.08089700 0.40402300 1.0
Fe Fe71 1 0.01708400 0.68202000 0.66110600 1.0
Fe Fe72 1 0.81111700 0.73999000 0.51596200 1.0
Fe Fe73 1 0.34759100 0.82282500 0.81525800 1.0
Fe Fe74 1 0.58162900 0.08917000 0.63288700 1.0
Fe Fe75 1 0.21343100 0.81814200 0.61967000 1.0
Fe Fe76 1 0.73213400 0.98437100 0.07659600 1.0
Fe Fe77 1 0.50743000 0.72922000 0.95926900 1.0
Fe Fe78 1 0.76220900 0.61418800 0.70725000 1.0
Fe Fe79 1 0.12402500 0.26848400 0.73530000 1.0
Fe Fe80 1 0.33028500 0.97178400 0.17271700 1.0
Fe Fe81 1 0.19971800 0.23548400 0.52004600 1.0
Fe Fe82 1 0.90285900 0.02845200 0.39253400 1.0
Fe Fe83 1 0.48033000 0.39461500 0.13076300 1.0
Fe Fe84 1 0.19972400 0.03224100 0.72347700 1.0
Fe Fe85 1 0.48959900 0.92063600 0.01150500 1.0
Fe Fe86 1 0.77944800 0.96455500 0.56616500 1.0
Fe Fe87 1 0.91646100 0.68759800 0.21464400 1.0
Fe Fe88 1 0.53123400 0.14772300 0.03882400 1.0
Fe Fe89 1 0.17856300 0.65072700 0.47606200 1.0
Fe Fe90 1 0.10159400 0.82516900 0.10686600 1.0
Fe Fe91 1 0.36410900 0.23263700 0.69436800 1.0
Fe Fe92 1 0.75971200 0.46776800 0.46950900 1.0
Fe Fe93 1 0.25375300 0.18020500 0.90111300 1.0
Fe Fe94 1 0.43180600 0.05937800 0.83278400 1.0
Fe Fe95 1 0.17231100 0.46056800 0.61705900 1.0
Fe Fe96 1 0.12077300 0.33060600 0.17599400 1.0
Fe Fe97 1 0.78800200 0.53513100 0.10774200 1.0
Fe Fe98 1 0.50636800 0.65732400 0.74002400 1.0
Fe Fe99 1 0.00416400 0.90998100 0.60283400 1.0