I
传统材料 TRAMP-ID: mp-639751 · Space group: Immm (#71)
Basic Information
Formula
I
MP-ID
mp-639751
Elements
1
Sites
1
Density
4.7032
g/cm³
Volume
44.81
ų
Cell a
2.8804
Å
Cell b
4.1967
Å
Cell c
4.4911
Å
α Angle
117.72
°
β Angle
108.51
°
γ Angle
90.32
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.01 | 3.7066 | 100.0 | (0,0,1) |
| 24.37 | 3.6526 | 96.3 | (0,1,0) |
| 24.38 | 3.6515 | 96.3 | (0,1,-1) |
| 33.37 | 2.6855 | 42.4 | (1,0,0) |
| 33.38 | 2.6842 | 42.4 | (1,0,-1) |
| 37.78 | 2.3811 | 30.1 | (1,-1,0) |
| 37.99 | 2.3686 | 29.6 | (1,1,-1) |
| 42.44 | 2.1297 | 21.6 | (0,1,1) |
| 42.46 | 2.1290 | 21.6 | (0,1,-2) |
| 43.11 | 2.0983 | 20.6 | (0,2,-1) |
| 45.26 | 2.0037 | 17.9 | (1,-1,1) |
| 45.27 | 2.0030 | 17.9 | (1,-1,-1) |
| 45.43 | 1.9966 | 17.7 | (1,1,0) |
| 45.46 | 1.9952 | 17.7 | (1,1,-2) |
| 48.52 | 1.8761 | 14.6 | (1,0,1) |
| 48.56 | 1.8749 | 14.5 | (1,0,-2) |
| 49.16 | 1.8533 | 14.0 | (0,0,2) |
| 49.94 | 1.8263 | 13.4 | (0,2,0) |
| 49.95 | 1.8258 | 13.3 | (0,2,-2) |
| 55.43 | 1.6576 | 9.7 | (1,-2,1) |
| 55.44 | 1.6575 | 9.7 | (1,-2,0) |
| 55.73 | 1.6493 | 9.6 | (1,2,-1) |
| 55.75 | 1.6489 | 9.6 | (1,2,-2) |
| 63.61 | 1.4628 | 6.4 | (1,-1,2) |
Energy Properties
Formation Energy/atom
0.05065
eV/atom
Energy/atom
-1.47337
eV/atom
Energy above Hull
0.0507
eV/atom
Uncorrected Energy
-1.4734
eV/atom
Volume/atom
44.81
ų
c/a Ratio
1.5592
Electronic Properties
Metallic
Metal
Band Gap
0
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.539
Family
Pure Metal
Matrix Element
I · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639751
Reference Citation
The crystal structure and related material properties of I were obtained from the Materials Project database (MP-ID: mp-639751, 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_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88042739
_cell_length_b 4.19670192
_cell_length_c 4.49106081
_cell_angle_alpha 117.71902454
_cell_angle_beta 108.51091095
_cell_angle_gamma 90.32314884
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I1
_cell_volume 44.80605045
_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
I I0 1 0.01732100 0.99543800 0.00332200 1.0
