HfCr2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-819 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

HfCr2

MP-ID

mp-819

Elements

Sites

Density

10.7132

g/cm³

Volume

87.57

Å³

Cell a

4.9845

Cell b

4.9845

Cell c

4.9845

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
21.84	4.0698	31.3	(1,0,0)
21.84	4.0698	10.4	(1,1,1)
36.04	2.4923	19.5	(1,0,-1)
36.04	2.4923	77.9	(1,-1,0)
36.04	2.4923	19.5	(1,2,1)
42.53	2.1254	50.0	(1,-1,-1)
42.53	2.1254	100.0	(1,1,-1)
44.52	2.0349	3.8	(2,0,0)
44.52	2.0349	3.8	(0,0,2)
44.52	2.0349	7.6	(0,2,0)
51.88	1.7623	2.5	(2,0,2)
51.88	1.7623	1.2	(2,2,0)
56.94	1.6172	3.8	(2,0,-1)
56.94	1.6172	3.8	(1,-2,0)
56.94	1.6172	3.8	(2,3,2)
64.79	1.4389	3.6	(2,-1,-1)
64.79	1.4389	10.7	(3,1,0)
64.79	1.4389	17.9	(1,1,-2)
64.79	1.4389	10.7	(3,3,2)
69.26	1.3566	5.7	(3,0,0)
69.26	1.3566	19.8	(3,2,0)
69.26	1.3566	19.8	(2,3,0)
76.44	1.2461	5.3	(2,0,-2)
76.44	1.2461	10.5	(2,-2,0)

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Energy Properties

Formation Energy/atom

0.08468

eV/atom

Energy/atom

-25.01469

eV/atom

Energy above Hull

0.0847

eV/atom

Uncorrected Energy

-25.0147

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

1.0000

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

188.948

GPa

G_VRH

66.783

GPa

Young's Modulus E

179.233

GPa

Poisson Ratio ν

0.342

Pugh Ratio K/G

2.829

Vickers Hardness Est.

3.918

GPa

Ductility

Brittle

Anisotropy

0.014

Lame λ

144.426

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.811

Family

Binary Alloy

Matrix Element

Cr · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0140

Homogeneous Poisson ν

0.3420

Debye Temperature

341.5

Sound Velocity

2,804.1

m/s

Homogeneity

0.3420

Related Tasks

Related computation task IDs (5)

aaadmlpq aaadsaht aaaemrwi aaaeqvae aaafsrae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-819

Reference Citation

The crystal structure and related material properties of HfCr2 were obtained from the Materials Project database (MP-ID: mp-819, 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…

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Raw CIF Data

# generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98450612
_cell_length_b   4.98450492
_cell_length_c   4.98450557
_cell_angle_alpha   60.00000240
_cell_angle_beta   60.00001038
_cell_angle_gamma   60.00001073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2
_chemical_formula_sum   'Hf2 Cr4'
_cell_volume   87.56918908
_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
  Hf  Hf0  1  0.87500000  0.87500000  0.87500000  1.0
  Hf  Hf1  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  -0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.50000000  1.0

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