Basic Information
Formula
Nb4CoSi
MP-ID
mp-10003
Elements
3
Sites
12
Density
7.8164
g/cm³
Volume
194.87
ų
Cell a
6.2285
Å
Cell b
6.2285
Å
Cell c
5.0232
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mcc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 14.22 | 6.2285 | 6.7 | (1,0,0) |
| 28.66 | 3.1143 | 2.8 | (2,0,0) |
| 35.75 | 2.5116 | 13.7 | (0,0,2) |
| 36.90 | 2.4360 | 100.0 | (2,1,1) |
| 40.98 | 2.2021 | 5.2 | (2,2,0) |
| 41.38 | 2.1818 | 17.0 | (1,1,2) |
| 46.08 | 1.9696 | 26.4 | (3,1,0) |
| 46.45 | 1.9550 | 18.9 | (2,0,2) |
| 48.82 | 1.8653 | 1.6 | (2,1,2) |
| 59.35 | 1.5571 | 1.7 | (4,0,0) |
| 59.66 | 1.5499 | 3.6 | (3,1,2) |
| 63.35 | 1.4681 | 4.6 | (3,3,0) |
| 64.40 | 1.4466 | 12.8 | (4,1,1) |
| 64.99 | 1.4351 | 18.2 | (2,1,3) |
| 67.22 | 1.3927 | 3.7 | (4,2,0) |
| 71.26 | 1.3234 | 8.9 | (4,0,2) |
| 74.93 | 1.2674 | 14.6 | (3,3,2) |
| 75.74 | 1.2558 | 3.8 | (0,0,4) |
| 86.31 | 1.1271 | 10.1 | (5,2,1) |
| 86.84 | 1.1216 | 5.6 | (4,1,3) |
| 87.39 | 1.1160 | 1.2 | (4,3,2) |
| 88.88 | 1.1011 | 1.3 | (4,4,0) |
| 89.14 | 1.0985 | 2.0 | (5,1,2) |
| 89.93 | 1.0909 | 1.0 | (2,2,4) |
Energy Properties
Formation Energy/atom
-0.33669
eV/atom
Energy/atom
-9.16401
eV/atom
Energy above Hull
0.0128
eV/atom
Uncorrected Energy
-9.1758
eV/atom
Volume/atom
16.24
ų
c/a Ratio
0.8065
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
194.139
GPa
GVRH
100.741
GPa
Young's Modulus E
257.656
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.927
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.021
Lame λ
126.978
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.782
Family
Interstitial Alloy
Matrix Element
Nb · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10003
Reference Citation
The crystal structure and related material properties of Nb4CoSi were obtained from the Materials Project database (MP-ID: mp-10003, 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_Nb4CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22850500
_cell_length_b 6.22850500
_cell_length_c 5.02322800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CoSi
_chemical_formula_sum 'Nb8 Co2 Si2'
_cell_volume 194.87248608
_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
Nb Nb0 1 0.33333700 0.15245100 0.50000000 1.0
Nb Nb1 1 0.66666300 0.84754900 0.50000000 1.0
Nb Nb2 1 0.15245100 0.66666300 0.50000000 1.0
Nb Nb3 1 0.84754900 0.33333700 0.50000000 1.0
Nb Nb4 1 0.33333700 0.84754900 0.00000000 1.0
Nb Nb5 1 0.84754900 0.66666300 0.00000000 1.0
Nb Nb6 1 0.15245100 0.33333700 0.00000000 1.0
Nb Nb7 1 0.66666300 0.15245100 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.75000000 1.0
Co Co9 1 0.00000000 0.00000000 0.25000000 1.0
Si Si10 1 0.50000000 0.50000000 0.75000000 1.0
Si Si11 1 0.50000000 0.50000000 0.25000000 1.0
