基础信息
化学式
Fe2Tc5As12
MP-ID
mp-3308019
元素数
3
位点数
38
密度
7.9883
g/cm³
体积
623.93
ų
晶胞参数 a
3.1278
Å
晶胞参数 b
12.7206
Å
晶胞参数 c
15.6813
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnnm
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
-0.27652
eV/atom
能量/原子
-17.91549
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-17.9155
eV/atom
体积/原子
16.42
ų
c/a 比
5.0135
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
5.9956
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.009610
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
As · 0.632
元素家族
N/A
溶质分数
0.368
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.529
家族
As-rich Multi-Component
基质元素
As · 0.632
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-3308019
参考引用
The crystal structure and related material properties of Fe2Tc5As12 were obtained from the Materials Project database (MP-ID: mp-3308019, 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_Fe2Tc5As12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12783212
_cell_length_b 12.72062665
_cell_length_c 15.68125477
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2Tc5As12
_chemical_formula_sum 'Fe4 Tc10 As24'
_cell_volume 623.92552373
_cell_formula_units_Z 2
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 0.50000000 0.12725308 0.34587181 1.0
Fe Fe1 1 0.50000000 0.87274692 0.65412819 1.0
Fe Fe2 1 0.00000000 0.37274692 0.84587181 1.0
Fe Fe3 1 0.00000000 0.62725308 0.15412819 1.0
Tc Tc4 1 0.50000000 0.31345710 0.10316746 1.0
Tc Tc5 1 0.50000000 0.68654290 0.89683254 1.0
Tc Tc6 1 0.00000000 0.18654290 0.60316746 1.0
Tc Tc7 1 0.00000000 0.81345710 0.39683254 1.0
Tc Tc8 1 0.50000000 0.91582935 0.26099694 1.0
Tc Tc9 1 0.50000000 0.08417065 0.73900306 1.0
Tc Tc10 1 0.00000000 0.58417065 0.76099694 1.0
Tc Tc11 1 0.00000000 0.41582935 0.23900306 1.0
Tc Tc12 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc13 1 0.00000000 0.00000000 0.00000000 1.0
As As14 1 0.50000000 0.90450980 0.09650537 1.0
As As15 1 0.50000000 0.09549020 0.90349463 1.0
As As16 1 0.00000000 0.59549020 0.59650537 1.0
As As17 1 0.00000000 0.40450980 0.40349463 1.0
As As18 1 0.50000000 0.56815543 0.25934809 1.0
As As19 1 0.50000000 0.43184457 0.74065191 1.0
As As20 1 0.00000000 0.93184457 0.75934809 1.0
As As21 1 0.00000000 0.06815543 0.24065191 1.0
As As22 1 0.50000000 0.65331834 0.40481843 1.0
As As23 1 0.50000000 0.34668166 0.59518157 1.0
As As24 1 0.00000000 0.84668166 0.90481843 1.0
As As25 1 0.00000000 0.15331834 0.09518157 1.0
As As26 1 0.50000000 0.96358129 0.41845877 1.0
As As27 1 0.50000000 0.03641871 0.58154123 1.0
As As28 1 0.00000000 0.53641871 0.91845877 1.0
As As29 1 0.00000000 0.46358129 0.08154123 1.0
As As30 1 0.50000000 0.70950746 0.05941720 1.0
As As31 1 0.50000000 0.29049254 0.94058280 1.0
As As32 1 0.00000000 0.79049254 0.55941720 1.0
As As33 1 0.00000000 0.20950746 0.44058280 1.0
As As34 1 0.50000000 0.72853787 0.74288619 1.0
As As35 1 0.50000000 0.27146213 0.25711381 1.0
As As36 1 0.00000000 0.77146213 0.24288619 1.0
As As37 1 0.00000000 0.22853787 0.75711381 1.0