CrAs2O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1042757 · Space group: P2_1/c (#14)
Basic Information
Formula
CrAs2O7
MP-ID
mp-1042757
Elements
3
Sites
40
Density
3.6209
g/cm³
Volume
575.70
ų
Cell a
9.0166
Å
Cell b
7.0579
Å
Cell c
9.4148
Å
α Angle
73.92
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.05 | 6.7818 | 20.3 | (0,1,0) |
| 13.87 | 6.3862 | 39.7 | (1,0,1) |
| 16.36 | 5.4198 | 16.3 | (1,1,0) |
| 17.11 | 5.1825 | 7.7 | (1,1,1) |
| 19.63 | 4.5232 | 30.4 | (0,0,2) |
| 19.69 | 4.5083 | 100.0 | (2,0,0) |
| 20.36 | 4.3618 | 43.0 | (0,1,2) |
| 20.89 | 4.2528 | 74.0 | (1,1,-1) |
| 21.98 | 4.0430 | 14.8 | (1,0,2) |
| 22.03 | 4.0350 | 15.6 | (2,0,1) |
| 22.65 | 3.9265 | 4.5 | (1,1,2) |
| 23.70 | 3.7544 | 5.3 | (2,1,0) |
| 24.23 | 3.6728 | 1.6 | (2,1,1) |
| 26.28 | 3.3909 | 15.8 | (0,2,0) |
| 26.54 | 3.3581 | 88.5 | (0,1,-2) |
| 27.26 | 3.2716 | 3.5 | (1,2,1) |
| 27.94 | 3.1931 | 2.9 | (2,0,2) |
| 28.12 | 3.1739 | 28.1 | (1,2,0) |
| 28.18 | 3.1666 | 5.6 | (0,2,2) |
| 28.36 | 3.1469 | 3.0 | (1,1,-2) |
| 28.47 | 3.1348 | 85.4 | (2,1,2) |
| 29.91 | 2.9877 | 100.0 | (1,2,2) |
| 30.57 | 2.9244 | 11.2 | (1,1,3) |
| 31.28 | 2.8598 | 1.5 | (1,0,3) |
Energy Properties
Formation Energy/atom
-1.59346
eV/atom
Energy/atom
-6.95636
eV/atom
Energy above Hull
0.1317
eV/atom
Uncorrected Energy
-6.2756
eV/atom
Volume/atom
14.39
ų
c/a Ratio
1.0442
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9998
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.013900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.700
Element Family
Metalloid-Nonmetal
Solute Fraction
0.300
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8018
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6663
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.214%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6704
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7298
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
O-rich Multi-Component
Matrix Element
O · 0.700
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042757
Reference Citation
The crystal structure and related material properties of CrAs2O7 were obtained from the Materials Project database (MP-ID: mp-1042757, 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_CrAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01661100
_cell_length_b 7.05791300
_cell_length_c 9.41481203
_cell_angle_alpha 73.91964963
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAs2O7
_chemical_formula_sum 'Cr4 As8 O28'
_cell_volume 575.70211022
_cell_formula_units_Z 4
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
Cr Cr0 1 0.92312300 0.19534800 0.71224000 1.0
Cr Cr1 1 0.42312300 0.80465200 0.78776000 1.0
Cr Cr2 1 0.07687700 0.80465200 0.28776000 1.0
Cr Cr3 1 0.57687700 0.19534800 0.21224000 1.0
As As4 1 0.74968300 0.58508000 0.76442400 1.0
As As5 1 0.24968300 0.41492000 0.73557600 1.0
As As6 1 0.25031700 0.41492000 0.23557600 1.0
As As7 1 0.75031700 0.58508000 0.26442400 1.0
As As8 1 0.70042400 0.97463600 0.96164600 1.0
As As9 1 0.20042400 0.02536400 0.53835400 1.0
As As10 1 0.29957600 0.02536400 0.03835400 1.0
As As11 1 0.79957600 0.97463600 0.46164600 1.0
O O12 1 0.67535000 0.16338000 0.04612500 1.0
O O13 1 0.17535000 0.83662000 0.45387500 1.0
O O14 1 0.32465000 0.83662000 0.95387500 1.0
O O15 1 0.82465000 0.16338000 0.54612500 1.0
O O16 1 0.55365100 0.62210700 0.75850000 1.0
O O17 1 0.05365100 0.37789300 0.74150000 1.0
O O18 1 0.44634900 0.37789300 0.24150000 1.0
O O19 1 0.94634900 0.62210700 0.25850000 1.0
O O20 1 0.83497300 0.62384200 0.90722600 1.0
O O21 1 0.33497300 0.37615800 0.59277400 1.0
O O22 1 0.16502700 0.37615800 0.09277400 1.0
O O23 1 0.66502700 0.62384200 0.40722600 1.0
O O24 1 0.82780200 0.75646300 0.59943600 1.0
O O25 1 0.32780200 0.24353700 0.90056400 1.0
O O26 1 0.17219800 0.24353700 0.40056400 1.0
O O27 1 0.67219800 0.75646300 0.09943600 1.0
O O28 1 0.91694100 0.98073100 0.32001100 1.0
O O29 1 0.41694100 0.01926900 0.17998900 1.0
O O30 1 0.08305900 0.01926900 0.67998900 1.0
O O31 1 0.58305900 0.98073100 0.82001100 1.0
O O32 1 0.74354600 0.36151500 0.22579700 1.0
O O33 1 0.24354600 0.63848500 0.27420300 1.0
O O34 1 0.25645400 0.63848500 0.77420300 1.0
O O35 1 0.75645400 0.36151500 0.72579700 1.0
O O36 1 0.61981800 0.01412100 0.38834400 1.0
O O37 1 0.11981800 0.98587900 0.11165600 1.0
O O38 1 0.38018200 0.98587900 0.61165600 1.0
O O39 1 0.88018200 0.01412100 0.88834400 1.0
