Fe2Cu(AsO7)2

High-Entropy Materials HEA

MP-ID: mp-1181853 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Fe2Cu(AsO7)2

MP-ID

mp-1181853

Elements

Sites

Density

3.4239

g/cm³

Volume

532.58

Å³

Cell a

9.4221

Cell b

5.6301

Cell c

10.0414

α Angle

88.97

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.81	10.0398	83.6	(0,0,1)
12.89	6.8704	94.2	(1,0,1)
17.67	5.0199	14.9	(0,0,2)
18.36	4.8324	59.9	(1,1,0)
18.84	4.7110	24.2	(2,0,0)
20.04	4.4303	39.8	(1,0,2)
20.52	4.3282	100.0	(1,1,-1)
25.39	3.5086	4.6	(1,1,2)
25.79	3.4549	4.8	(1,1,-2)
25.94	3.4352	14.5	(2,0,2)
26.12	3.4120	27.5	(2,1,1)
26.64	3.3466	18.4	(0,0,3)
29.81	2.9975	18.6	(3,0,1)
30.31	2.9485	19.5	(2,1,2)
30.66	2.9164	21.6	(2,1,-2)
32.30	2.7714	61.9	(1,1,3)
32.65	2.7427	24.9	(3,1,0)
32.79	2.7316	3.4	(1,1,-3)
32.83	2.7283	21.2	(2,0,3)
32.89	2.7229	6.2	(0,2,1)
33.21	2.6975	28.1	(0,2,-1)
33.22	2.6968	6.4	(1,2,0)
33.66	2.6625	10.8	(3,0,2)
33.80	2.6517	3.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.74930

eV/atom

Energy/atom

-5.99409

eV/atom

Energy above Hull

0.4363

eV/atom

Uncorrected Energy

-5.6380

eV/atom

Volume/atom

14.02

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.9934

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.041300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.737

Element Family

Metalloid-Nonmetal

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8539

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0997

J/mol·K

Ω Parameter

10.2820

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6465

smaller = more stable mixing

VEC

4.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.288

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6160

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefidl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1181853

Reference Citation

The crystal structure and related material properties of Fe2Cu(AsO7)2 were obtained from the Materials Project database (MP-ID: mp-1181853, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Fe2Cu(AsO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42207500
_cell_length_b   5.63008800
_cell_length_c   10.04138432
_cell_angle_alpha   88.96941876
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu(AsO7)2
_chemical_formula_sum   'Fe4 Cu2 As4 O28'
_cell_volume   532.58026707
_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
  Fe  Fe0  1  0.14226800  0.65282300  0.45022300  1.0
  Fe  Fe1  1  0.64226800  0.84717700  0.54977700  1.0
  Fe  Fe2  1  0.85773200  0.34717700  0.54977700  1.0
  Fe  Fe3  1  0.35773200  0.15282300  0.45022300  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  As  As6  1  0.43434400  0.63668800  0.29793300  1.0
  As  As7  1  0.93434400  0.86331200  0.70206700  1.0
  As  As8  1  0.56565600  0.36331200  0.70206700  1.0
  As  As9  1  0.06565600  0.13668800  0.29793300  1.0
  O  O10  1  0.49623600  0.87280900  0.39243600  1.0
  O  O11  1  0.99623600  0.62719100  0.60756400  1.0
  O  O12  1  0.50376400  0.12719100  0.60756400  1.0
  O  O13  1  0.00376400  0.37280900  0.39243600  1.0
  O  O14  1  0.49085600  0.36338900  0.35601500  1.0
  O  O15  1  0.99085600  0.13661100  0.64398500  1.0
  O  O16  1  0.50914400  0.63661100  0.64398500  1.0
  O  O17  1  0.00914400  0.86338900  0.35601500  1.0
  O  O18  1  0.50968600  0.69145400  0.14360700  1.0
  O  O19  1  0.00968600  0.80854600  0.85639300  1.0
  O  O20  1  0.49031400  0.30854600  0.85639300  1.0
  O  O21  1  0.99031400  0.19145400  0.14360700  1.0
  O  O22  1  0.25303700  0.65591800  0.28146500  1.0
  O  O23  1  0.75303700  0.84408200  0.71853500  1.0
  O  O24  1  0.74696300  0.34408200  0.71853500  1.0
  O  O25  1  0.24696300  0.15591800  0.28146500  1.0
  O  O26  1  0.23792300  0.92799400  0.52244800  1.0
  O  O27  1  0.73792300  0.57200600  0.47755200  1.0
  O  O28  1  0.76207700  0.07200600  0.47755200  1.0
  O  O29  1  0.26207700  0.42799400  0.52244800  1.0
  O  O30  1  0.80405000  0.67259500  0.07666200  1.0
  O  O31  1  0.30405000  0.82740500  0.92333800  1.0
  O  O32  1  0.19595000  0.32740500  0.92333800  1.0
  O  O33  1  0.69595000  0.17259500  0.07666200  1.0
  O  O34  1  0.23471800  0.88297200  0.02215200  1.0
  O  O35  1  0.73471800  0.61702800  0.97784800  1.0
  O  O36  1  0.76528200  0.11702800  0.97784800  1.0
  O  O37  1  0.26528200  0.38297200  0.02215200  1.0

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