Nb4Co4Si7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-984586 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nb4Co4Si7

MP-ID

mp-984586

Elements

Sites

Density

6.8846

g/cm³

Volume

387.82

Å³

Cell a

9.1871

Cell b

9.1871

Cell c

9.1859

α Angle

94.17

β Angle

94.17

γ Angle

148.70

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.00	8.8466	12.4	(1,-1,0)
10.00	8.8454	12.4	(0,0,1)
14.16	6.2551	30.7	(1,-1,1)
20.07	4.4233	16.0	(2,-2,0)
20.08	4.4227	16.0	(0,0,2)
23.99	3.7099	1.1	(2,-1,0)
23.99	3.7098	1.1	(1,0,1)
27.96	3.1909	35.1	(2,-1,1)
27.96	3.1908	17.5	(1,-2,2)
27.96	3.1908	17.5	(2,-1,-2)
28.54	3.1275	46.0	(2,-2,2)
28.54	3.1275	46.0	(2,-2,-2)
30.31	2.9489	26.2	(3,-3,0)
30.31	2.9485	26.2	(0,0,3)
31.47	2.8425	32.3	(3,-2,0)
31.47	2.8425	32.3	(3,-2,-1)
31.48	2.8423	32.3	(1,0,2)
31.48	2.8422	32.3	(1,0,-3)
34.66	2.5878	14.3	(3,-2,1)
34.66	2.5878	14.3	(2,-3,-1)
34.66	2.5878	14.2	(2,-3,2)
34.66	2.5878	14.2	(3,-2,-2)
34.67	2.5877	14.2	(2,-1,2)
34.67	2.5877	14.2	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.64769

eV/atom

Energy/atom

-7.77543

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8528

eV/atom

Volume/atom

12.93

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.467

Element Family

Metalloid-Nonmetal

Solute Fraction

0.533

Interstitial Fraction

0.467

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0606

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8178

J/mol·K

Ω Parameter

0.3554

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1297

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9654

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadonbb aaadtrqz aaaeqjkk aaafbnuj aaafzzjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984586

Reference Citation

The crystal structure and related material properties of Nb4Co4Si7 were obtained from the Materials Project database (MP-ID: mp-984586, 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_Nb4Co4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18709910
_cell_length_b   9.18709954
_cell_length_c   9.18591180
_cell_angle_alpha   94.17235413
_cell_angle_beta   94.17231131
_cell_angle_gamma   148.70359952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Co4Si7
_chemical_formula_sum   'Nb8 Co8 Si14'
_cell_volume   387.82167221
_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  0.30817273  0.49997529  0.80821425  1.0
  Nb  Nb1  1  0.69182825  0.50001347  0.19177927  1.0
  Nb  Nb2  1  0.50001271  0.69182143  0.19176674  1.0
  Nb  Nb3  1  0.49997345  0.30816587  0.80820430  1.0
  Nb  Nb4  1  0.13413925  0.13412642  0.26834530  1.0
  Nb  Nb5  1  0.86587390  0.86585905  0.73165423  1.0
  Nb  Nb6  1  0.13414744  0.86583870  -0.00001529  1.0
  Nb  Nb7  1  0.86583552  0.13414869  -0.00001483  1.0
  Co  Co8  1  0.39854654  0.89854075  0.79707205  1.0
  Co  Co9  1  0.10145329  0.60144723  0.20291486  1.0
  Co  Co10  1  0.89855911  0.10146242  0.50002430  1.0
  Co  Co11  1  0.60149411  0.39852808  0.50002234  1.0
  Co  Co12  1  0.60143377  0.10146138  0.20291477  1.0
  Co  Co13  1  0.89853223  0.39855996  0.79707226  1.0
  Co  Co14  1  0.10146739  0.89855463  0.50002393  1.0
  Co  Co15  1  0.39853320  0.60148896  0.50002231  1.0
  Si  Si16  1  0.29056622  0.29055451  0.58101125  1.0
  Si  Si17  1  0.70945777  0.70944665  0.41901647  1.0
  Si  Si18  1  0.29047181  0.70951657  -0.00001152  1.0
  Si  Si19  1  0.70950950  0.29048032  -0.00001109  1.0
  Si  Si20  1  0.09450960  0.50000971  0.59452032  1.0
  Si  Si21  1  0.90548973  0.50000744  0.40549586  1.0
  Si  Si22  1  0.49999643  0.90549732  0.40549246  1.0
  Si  Si23  1  0.49999804  0.09451659  0.59451670  1.0
  Si  Si24  1  0.24942341  0.24941473  0.00002589  1.0
  Si  Si25  1  0.75057070  0.75056228  0.99993285  1.0
  Si  Si26  1  0.29975899  0.99995449  0.29978614  1.0
  Si  Si27  1  0.70025394  0.00005120  0.70023380  1.0
  Si  Si28  1  0.00004321  0.70024588  0.70021773  1.0
  Si  Si29  1  0.99994676  0.29975098  0.29977036  1.0

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