CuAgF3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-998414 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CuAgF3

MP-ID

mp-998414

Elements

Sites

Density

5.8890

g/cm³

Volume

64.41

Å³

Cell a

4.0084

Cell b

4.0084

Cell c

4.0084

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
22.18	4.0084	2.3	(1,0,0)
31.57	2.8344	100.0	(1,1,0)
38.92	2.3143	14.6	(1,1,1)
45.24	2.0042	38.6	(2,0,0)
50.94	1.7926	1.2	(2,1,0)
56.21	1.6364	37.2	(2,1,1)
65.91	1.4172	22.0	(2,2,0)
74.92	1.2676	15.5	(3,1,0)
79.27	1.2086	4.0	(3,1,1)
83.55	1.1571	7.1	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.54252

eV/atom

Energy/atom

-4.07969

eV/atom

Energy above Hull

0.0349

eV/atom

Uncorrected Energy

-3.8025

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012390

μB/Å³

Elastic Properties

K_VRH

86.522

GPa

G_VRH

21.339

GPa

Young's Modulus E

59.154

GPa

Poisson Ratio ν

0.386

Pugh Ratio K/G

4.055

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.061

Lame λ

72.296

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0610

Homogeneous Poisson ν

0.3860

Debye Temperature

300.5

Sound Velocity

2,150.7

m/s

Homogeneity

0.3860

Related Tasks

Related computation task IDs (5)

aaadczgx aaadoaml aaadwczj aaaethte aaafcxdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998414

Reference Citation

The crystal structure and related material properties of CuAgF3 were obtained from the Materials Project database (MP-ID: mp-998414, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00842800
_cell_length_b   4.00842800
_cell_length_c   4.00842800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAgF3
_chemical_formula_sum   'Cu1 Ag1 F3'
_cell_volume   64.40539697
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.50000000  0.00000000  0.00000000  1.0
  F  F3  1  0.00000000  0.50000000  0.00000000  1.0
  F  F4  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link