NbAlFe2

弹性数据 ELA

MP-ID: mp-865280 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NbAlFe2

MP-ID

mp-865280

Elements

Sites

Density

7.5292

g/cm³

Volume

51.07

Å³

Cell a

4.1646

Cell b

4.1646

Cell c

4.1646

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 7)

2θ	d (Å)	I	hkl
26.21	3.4004	21.7	(1,1,1)
43.46	2.0823	100.0	(2,1,1)
51.46	1.7758	9.9	(2,2,1)
63.15	1.4724	15.5	(2,2,0)
69.58	1.3512	3.9	(3,2,2)
79.77	1.2022	30.4	(3,3,2)
85.71	1.1335	2.9	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.37575

eV/atom

Energy/atom

-8.07248

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2700

eV/atom

Volume/atom

12.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.331

Direct Gap

Yes

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

209.082

GPa

G_VRH

126.798

GPa

Young's Modulus E

316.428

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.649

Vickers Hardness Est.

15.933

GPa

Ductility

Ductile

Anisotropy

0.000

Lame λ

124.550

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.2480

Debye Temperature

580.0

Sound Velocity

4,554.8

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (6)

aaachwxa aaacmzhx aaadwjie aaaehejf aaaetddr aaafcxat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865280

Reference Citation

The crystal structure and related material properties of NbAlFe2 were obtained from the Materials Project database (MP-ID: mp-865280, 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_NbAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16458403
_cell_length_b   4.16458403
_cell_length_c   4.16458403
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlFe2
_chemical_formula_sum   'Nb1 Al1 Fe2'
_cell_volume   51.07400222
_cell_formula_units_Z   1
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  0.75000000  0.75000000  0.75000000  1.0
  Al  Al1  1  0.24999900  0.24999900  0.24999900  1.0
  Fe  Fe2  1  -0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000100  0.50000100  0.50000100  1.0

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