NbZn2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30798 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbZn2

MP-ID

mp-30798

Elements

Sites

Density

8.3470

g/cm³

Volume

356.06

Å³

Cell a

5.0285

Cell b

5.0285

Cell c

16.2602

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
34.42	2.6057	4.8	(1,-1,0,5)
34.42	2.6057	9.6	(1,0,-1,5)
35.71	2.5142	20.1	(2,-1,-1,0)
35.71	2.5142	40.2	(1,1,-2,0)
39.15	2.3009	98.4	(1,0,-1,6)
41.47	2.1774	3.1	(2,0,-2,0)
41.47	2.1774	1.6	(0,2,-2,0)
41.86	2.1581	9.6	(2,-2,0,1)
41.86	2.1581	19.1	(2,0,-2,1)
42.27	2.1383	100.0	(2,-1,-1,4)
42.27	2.1383	50.0	(1,1,-2,4)
43.00	2.1033	31.2	(2,-2,0,2)
43.00	2.1033	62.3	(2,0,-2,2)
44.19	2.0495	24.1	(1,0,-1,7)
44.58	2.0325	21.0	(0,0,0,8)
44.86	2.0204	8.1	(2,-2,0,3)
44.86	2.0204	16.2	(2,0,-2,3)
47.36	1.9194	1.8	(2,-2,0,4)
47.36	1.9194	3.5	(2,0,-2,4)
49.49	1.8418	4.7	(1,0,-1,8)
50.44	1.8093	1.3	(2,-2,0,5)
50.44	1.8093	2.6	(2,0,-2,5)
60.81	1.5233	1.1	(1,-1,0,10)
60.81	1.5233	2.2	(1,0,-1,10)

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Energy Properties

Formation Energy/atom

-0.16179

eV/atom

Energy/atom

-4.36872

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4098

eV/atom

Volume/atom

14.84

Å³

c/a Ratio

3.2336

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

140.627

GPa

G_VRH

82.962

GPa

Young's Modulus E

207.986

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.695

Vickers Hardness Est.

11.303

GPa

Ductility

Ductile

Anisotropy

0.006

Lame λ

85.319

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0060

Homogeneous Poisson ν

0.2540

Debye Temperature

424.2

Sound Velocity

3,501.5

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (5)

aaadnirn aaadrhrd aaaelcrz aaaetlrt aaafwunf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30798

Reference Citation

The crystal structure and related material properties of NbZn2 were obtained from the Materials Project database (MP-ID: mp-30798, 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_NbZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02844772
_cell_length_b   5.02844737
_cell_length_c   16.26019476
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2
_chemical_formula_sum   'Nb8 Zn16'
_cell_volume   356.06079263
_cell_formula_units_Z   8
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  0.33333300  0.66666700  0.65684751  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.15684751  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.34315249  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.84315249  1.0
  Nb  Nb4  1  0.00000000  -0.00000000  0.40913970  1.0
  Nb  Nb5  1  0.00000000  -0.00000000  0.90913970  1.0
  Nb  Nb6  1  0.00000000  -0.00000000  0.59086030  1.0
  Nb  Nb7  1  0.00000000  -0.00000000  0.09086030  1.0
  Zn  Zn8  1  0.83922044  0.67844088  0.75000000  1.0
  Zn  Zn9  1  0.16077956  0.83922044  0.25000000  1.0
  Zn  Zn10  1  0.67844088  0.83922044  0.25000000  1.0
  Zn  Zn11  1  0.32155912  0.16077956  0.75000000  1.0
  Zn  Zn12  1  0.83922044  0.16077956  0.75000000  1.0
  Zn  Zn13  1  0.16077956  0.32155912  0.25000000  1.0
  Zn  Zn14  1  0.50000000  -0.00000000  0.50000000  1.0
  Zn  Zn15  1  0.50000000  0.50000000  -0.00000000  1.0
  Zn  Zn16  1  0.33333300  0.66666700  0.12685254  1.0
  Zn  Zn17  1  0.66666700  0.33333300  0.62685254  1.0
  Zn  Zn18  1  0.66666700  0.33333300  0.87314746  1.0
  Zn  Zn19  1  0.33333300  0.66666700  0.37314746  1.0
  Zn  Zn20  1  0.50000000  -0.00000000  -0.00000000  1.0
  Zn  Zn21  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn22  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn23  1  0.00000000  0.50000000  -0.00000000  1.0

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