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HEAS Data Platform · Materials Science Database

Fe(SiP)4

弹性数据 ELA

MP-ID: mp-9198 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula
Fe(SiP)4
MP-ID
mp-9198
Elements
3
Sites
9
Density
3.3966
g/cm³
Volume
142.79
ų
Cell a
4.8685
Å
Cell b
5.5377
Å
Cell c
6.0547
Å
α Angle
85.37
°
β Angle
68.38
°
γ Angle
70.41
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.76 5.6218 18.4 (0,0,1)
17.02 5.2109 23.9 (0,1,0)
20.79 4.2727 7.6 (1,0,0)
21.05 4.2204 3.8 (1,0,1)
22.13 4.0166 7.3 (1,1,0)
22.69 3.9184 4.3 (0,1,-1)
22.97 3.8724 24.0 (1,1,1)
23.84 3.7319 9.6 (0,1,1)
31.05 2.8800 97.5 (1,1,-1)
31.08 2.8773 100.0 (1,0,2)
31.14 2.8722 96.0 (1,-1,0)
32.87 2.7250 6.6 (1,1,2)
33.88 2.6459 14.1 (1,2,0)
34.42 2.6055 7.0 (0,2,0)
34.85 2.5744 42.7 (1,2,1)
35.54 2.5261 4.0 (0,1,-2)
38.24 2.3533 1.4 (1,-1,2)
38.80 2.3211 22.5 (0,2,1)
38.89 2.3158 2.7 (1,-1,-1)
39.29 2.2930 1.7 (2,0,1)
39.99 2.2548 7.0 (2,1,0)
40.13 2.2468 7.2 (1,2,-1)
41.26 2.1883 9.5 (2,1,2)
42.31 2.1364 4.9 (2,0,0)
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Energy Properties

Formation Energy/atom
-0.28190
eV/atom
Energy/atom
-6.04114
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.7574
eV/atom
Volume/atom
15.87
ų
c/a Ratio
1.2436

Electronic Properties

Metallic
Non-metal
Band Gap
1.022
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
112.916
GPa
GVRH
90.786
GPa
Young's Modulus E
214.793
GPa
Poisson Ratio ν
0.183
Pugh Ratio K/G
1.244
Vickers Hardness Est.
18.659
GPa
Ductility
Ductile
Anisotropy
0.458
Lame λ
52.392
GPa

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.889
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4580
Homogeneous Poisson ν
0.1830
Debye Temperature
674.8
K
Sound Velocity
5,697.2
m/s
Homogeneity
0.1830

Related Tasks

Related computation task IDs (6)
aaabndwr aaacmxec aaaemjre aaaeutcg aaaezuza aaafiibi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9198
Reference Citation

The crystal structure and related material properties of Fe(SiP)4 were obtained from the Materials Project database (MP-ID: mp-9198, database version v2026.04.13).

Literature Citation

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Fe(SiP)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86847905
_cell_length_b   5.53769270
_cell_length_c   6.05465878
_cell_angle_alpha   85.36806417
_cell_angle_beta   68.37631664
_cell_angle_gamma   70.41003838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(SiP)4
_chemical_formula_sum   'Fe1 Si4 P4'
_cell_volume   142.79220690
_cell_formula_units_Z   1
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  -0.00039349  -0.00011742  0.00002641  1.0
  Si  Si1  1  0.68036704  0.77703523  0.21706465  1.0
  Si  Si2  1  0.23821603  0.33831726  0.43106713  1.0
  Si  Si3  1  0.34590716  0.59924646  0.88523417  1.0
  Si  Si4  1  0.84662108  0.97133088  0.69717897  1.0
  P  P5  1  0.15641867  0.01146392  0.30925273  1.0
  P  P6  1  0.63346752  0.39987330  0.11798530  1.0
  P  P7  1  0.76350044  0.64198802  0.56459587  1.0
  P  P8  1  0.32909455  0.21916034  0.76839378  1.0
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