Basic Information
Formula
ErCoSi2
MP-ID
mp-3128
Elements
3
Sites
8
Density
7.4515
g/cm³
Volume
125.85
ų
Cell a
3.9177
Å
Cell b
3.9698
Å
Cell c
8.3316
Å
α Angle
103.78
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.93 | 8.0917 | 1.8 | (0,0,1) |
| 21.97 | 4.0458 | 39.9 | (0,0,2) |
| 23.07 | 3.8555 | 24.2 | (0,1,0) |
| 25.26 | 3.5262 | 36.2 | (1,0,1) |
| 27.90 | 3.1973 | 3.8 | (0,1,1) |
| 31.79 | 2.8145 | 21.6 | (1,0,2) |
| 32.58 | 2.7480 | 78.4 | (1,1,0) |
| 33.22 | 2.6972 | 4.3 | (0,0,3) |
| 35.80 | 2.5086 | 71.5 | (0,1,2) |
| 36.27 | 2.4771 | 100.0 | (1,1,1) |
| 40.61 | 2.2216 | 39.9 | (1,0,3) |
| 42.81 | 2.1126 | 13.8 | (1,1,2) |
| 44.80 | 2.0229 | 2.2 | (0,0,4) |
| 45.71 | 1.9849 | 31.4 | (0,2,-1) |
| 46.35 | 1.9589 | 30.1 | (2,0,0) |
| 50.80 | 1.7975 | 16.8 | (1,0,4) |
| 51.27 | 1.7820 | 8.8 | (0,2,1) |
| 51.34 | 1.7798 | 2.9 | (1,1,3) |
| 51.86 | 1.7631 | 8.5 | (2,0,2) |
| 52.39 | 1.7464 | 6.0 | (2,1,0) |
| 52.94 | 1.7297 | 10.5 | (1,2,0) |
| 54.97 | 1.6703 | 1.3 | (2,1,1) |
| 56.15 | 1.6380 | 23.1 | (0,1,4) |
| 56.75 | 1.6221 | 8.0 | (1,2,1) |
Energy Properties
Formation Energy/atom
-0.73732
eV/atom
Energy/atom
-6.37526
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.9305
eV/atom
Volume/atom
15.73
ų
c/a Ratio
2.1266
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
KVRH
124.346
GPa
GVRH
59.572
GPa
Young's Modulus E
154.106
GPa
Poisson Ratio ν
0.293
Pugh Ratio K/G
2.087
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.199
Lame λ
84.631
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3128
Reference Citation
The crystal structure and related material properties of ErCoSi2 were obtained from the Materials Project database (MP-ID: mp-3128, 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_ErCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91773144
_cell_length_b 3.96980302
_cell_length_c 8.33157547
_cell_angle_alpha 103.78259451
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoSi2
_chemical_formula_sum 'Er2 Co2 Si4'
_cell_volume 125.84687072
_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 0.25000000 0.89106749 0.78213497 1.0
Er Er1 1 0.75000000 0.10893251 0.21786503 1.0
Co Co2 1 0.75000000 0.32172182 0.64344465 1.0
Co Co3 1 0.25000000 0.67827818 0.35655535 1.0
Si Si4 1 0.25000000 0.25022207 0.50044614 1.0
Si Si5 1 0.75000000 0.74977793 0.49955386 1.0
Si Si6 1 0.75000000 0.45722826 0.91445653 1.0
Si Si7 1 0.25000000 0.54277174 0.08554347 1.0
