Basic Information
Formula
Er2FeSi2
MP-ID
mp-31095
Elements
3
Sites
10
Density
8.1597
g/cm³
Volume
181.74
ų
Cell a
4.1040
Å
Cell b
5.5564
Å
Cell c
8.8258
Å
α Angle
82.89
°
β Angle
76.56
°
γ Angle
68.33
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.19 | 5.1591 | 1.6 | (0,1,0) |
| 20.71 | 4.2882 | 2.7 | (0,0,2) |
| 23.82 | 3.7348 | 100.0 | (1,0,0) |
| 23.98 | 3.7103 | 2.0 | (1,0,1) |
| 23.98 | 3.7103 | 2.0 | (1,1,0) |
| 26.46 | 3.3681 | 38.1 | (0,1,2) |
| 27.60 | 3.2316 | 72.2 | (0,1,-2) |
| 27.92 | 3.1955 | 20.3 | (1,1,2) |
| 28.33 | 3.1500 | 11.5 | (1,0,2) |
| 28.33 | 3.1500 | 11.5 | (1,1,-1) |
| 31.29 | 2.8588 | 8.1 | (0,0,3) |
| 34.25 | 2.6182 | 43.5 | (1,-1,0) |
| 34.25 | 2.6182 | 43.5 | (1,2,1) |
| 34.59 | 2.5930 | 32.8 | (1,-1,1) |
| 34.59 | 2.5930 | 32.8 | (1,2,0) |
| 34.78 | 2.5795 | 40.7 | (0,2,0) |
| 34.91 | 2.5703 | 97.7 | (1,1,3) |
| 35.25 | 2.5463 | 35.3 | (0,1,3) |
| 35.47 | 2.5309 | 44.8 | (1,0,3) |
| 35.47 | 2.5309 | 44.8 | (1,1,-2) |
| 35.93 | 2.4994 | 20.8 | (0,2,1) |
| 36.57 | 2.4571 | 11.4 | (0,1,-3) |
| 38.05 | 2.3651 | 30.8 | (1,-1,2) |
| 38.05 | 2.3651 | 30.8 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.69127
eV/atom
Energy/atom
-6.38249
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6173
eV/atom
Volume/atom
18.17
ų
c/a Ratio
2.1506
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0069
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Er-rich Multi-Component
Matrix Element
Er · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31095
Reference Citation
The crystal structure and related material properties of Er2FeSi2 were obtained from the Materials Project database (MP-ID: mp-31095, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Er2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10396590
_cell_length_b 5.55639813
_cell_length_c 8.82577630
_cell_angle_alpha 82.88511286
_cell_angle_beta 76.55575543
_cell_angle_gamma 68.32750717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeSi2
_chemical_formula_sum 'Er4 Fe2 Si4'
_cell_volume 181.74365783
_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
Er Er0 1 0.18803554 0.73245635 0.89147456 1.0
Er Er1 1 0.81196446 0.26754365 0.10852544 1.0
Er Er2 1 0.00074529 0.32767487 0.67083456 1.0
Er Er3 1 -0.00074529 0.67232513 0.32916544 1.0
Fe Fe4 1 0.72959410 0.91775929 0.62305250 1.0
Fe Fe5 1 0.27040590 0.08224071 0.37694750 1.0
Si Si6 1 0.49952784 0.12776669 0.87317662 1.0
Si Si7 1 0.50047216 0.87223331 0.12682338 1.0
Si Si8 1 0.34540386 0.74500814 0.56418314 1.0
Si Si9 1 0.65459614 0.25499186 0.43581686 1.0
