FeCl
传统材料 TRAMP-ID: mp-985588 · Space group: Pm-3m (#221)
Basic Information
Formula
FeCl
MP-ID
mp-985588
Elements
2
Sites
2
Density
5.0779
g/cm³
Volume
29.86
ų
Cell a
3.1022
Å
Cell b
3.1022
Å
Cell c
3.1022
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.78 | 3.1022 | 8.0 | (1,0,0) |
| 41.15 | 2.1936 | 100.0 | (1,1,0) |
| 50.99 | 1.7911 | 2.4 | (1,1,1) |
| 59.60 | 1.5511 | 14.9 | (2,0,0) |
| 67.51 | 1.3874 | 2.9 | (2,1,0) |
| 74.99 | 1.2665 | 28.8 | (2,1,1) |
| 89.32 | 1.0968 | 9.3 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.07255
eV/atom
Energy/atom
-5.08673
eV/atom
Energy above Hull
0.9333
eV/atom
Uncorrected Energy
-4.7797
eV/atom
Volume/atom
14.93
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0148
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.100980
μB/ų
Elastic Properties
KVRH
41.143
GPa
GVRH
98.169
GPa
Young's Modulus E
164.039
GPa
Poisson Ratio ν
-0.165
Pugh Ratio K/G
0.419
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.254
Lame λ
-24.303
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985588
Reference Citation
The crystal structure and related material properties of FeCl were obtained from the Materials Project database (MP-ID: mp-985588, 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
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Raw CIF Data
# generated using pymatgen
data_FeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10224000
_cell_length_b 3.10224000
_cell_length_c 3.10224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCl
_chemical_formula_sum 'Fe1 Cl1'
_cell_volume 29.85562587
_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 0.00000000 0.00000000 0.00000000 1.0
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1.0
