ZrAg2

传统材料 TRA

MP-ID: mp-1008601 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ZrAg2

MP-ID

mp-1008601

Elements

Sites

Density

9.0120

g/cm³

Volume

56.56

Å³

Cell a

3.5433

Cell b

3.5433

Cell c

5.1548

α Angle

110.10

β Angle

110.10

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 17)

2θ	d (Å)	I	hkl
19.71	4.5049	2.3	(0,0,1)
35.84	2.5055	100.0	(1,-1,0)
39.33	2.2911	76.1	(1,0,1)
39.33	2.2911	76.1	(1,0,-2)
41.23	2.1896	1.1	(1,1,0)
51.59	1.7717	33.8	(2,0,-1)
61.78	1.5016	9.3	(0,0,3)
66.74	1.4015	29.8	(2,1,0)
66.74	1.4015	29.8	(2,-1,-2)
73.53	1.2880	16.3	(1,1,2)
73.53	1.2880	5.4	(1,1,-4)
75.96	1.2528	10.3	(2,-2,0)
84.60	1.1455	7.6	(2,0,2)
84.60	1.1455	7.6	(2,0,-4)
86.95	1.1205	14.8	(3,-1,-1)
89.07	1.0992	7.0	(3,0,0)
89.07	1.0992	7.0	(3,0,-3)

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Energy Properties

Formation Energy/atom

-0.04556

eV/atom

Energy/atom

-21.86608

eV/atom

Energy above Hull

0.0403

eV/atom

Uncorrected Energy

-21.8661

eV/atom

Volume/atom

18.85

Å³

c/a Ratio

1.4548

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

108.350

GPa

G_VRH

-15.414

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-7.029

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.994

Lame λ

118.626

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.841

Family

Binary Alloy

Matrix Element

Ag · 0.667

Related Tasks

Related computation task IDs (5)

aaacimam aaadrgvn aaaekvvk aaaeuokw aaafbwec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008601

Reference Citation

The crystal structure and related material properties of ZrAg2 were obtained from the Materials Project database (MP-ID: mp-1008601, 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_ZrAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54334095
_cell_length_b   3.54334095
_cell_length_c   5.15479528
_cell_angle_alpha   110.10206629
_cell_angle_beta   110.10206629
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAg2
_chemical_formula_sum   'Zr1 Ag2'
_cell_volume   56.56043881
_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
  Zr  Zr0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ag  Ag1  1  0.67249180  0.67249180  0.34498461  1.0
  Ag  Ag2  1  0.32750820  0.32750820  0.65501539  1.0

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