ErCrCo4P3
高熵材料 HEAMP-ID: mp-3293639 · Space group: Pnma (#62)
Basic Information
Formula
ErCrCo4P3
MP-ID
mp-3293639
Elements
4
Sites
36
Density
8.3025
g/cm³
Volume
438.34
ų
Cell a
3.6297
Å
Cell b
10.2689
Å
Cell c
11.7602
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 15.07 | 5.8801 | 9.1 | (0,0,2) |
| 17.27 | 5.1344 | 6.5 | (0,2,0) |
| 17.38 | 5.1028 | 2.0 | (0,1,2) |
| 18.86 | 4.7055 | 5.0 | (0,2,1) |
| 24.30 | 3.6623 | 4.2 | (0,1,3) |
| 26.04 | 3.4222 | 1.7 | (1,1,0) |
| 27.14 | 3.2859 | 20.4 | (1,1,1) |
| 28.65 | 3.1158 | 5.5 | (0,2,3) |
| 28.91 | 3.0887 | 6.1 | (1,0,2) |
| 30.21 | 2.9582 | 11.2 | (0,3,2) |
| 30.22 | 2.9578 | 5.3 | (1,1,2) |
| 30.40 | 2.9401 | 3.6 | (0,0,4) |
| 31.66 | 2.8265 | 2.9 | (0,1,4) |
| 34.80 | 2.5780 | 5.0 | (1,1,3) |
| 34.95 | 2.5672 | 1.9 | (0,4,0) |
| 35.80 | 2.5082 | 14.1 | (0,4,1) |
| 36.07 | 2.4903 | 13.8 | (1,3,0) |
| 38.06 | 2.3642 | 19.3 | (1,2,3) |
| 38.25 | 2.3528 | 3.5 | (0,4,2) |
| 39.29 | 2.2931 | 100.0 | (1,3,2) |
| 39.30 | 2.2927 | 13.0 | (0,1,5) |
| 39.44 | 2.2846 | 51.1 | (1,0,4) |
| 40.44 | 2.2303 | 14.5 | (0,3,4) |
| 40.45 | 2.2301 | 11.4 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.83760
eV/atom
Energy/atom
-15.16448
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1645
eV/atom
Volume/atom
12.18
ų
c/a Ratio
3.2400
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0671
μB
Mag. Ordering
FiM
Mag. Sites
24
Magnetization/Volume
0.018400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
2.1965
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.924%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2879
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.134
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293639
Reference Citation
The crystal structure and related material properties of ErCrCo4P3 were obtained from the Materials Project database (MP-ID: mp-3293639, 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_ErCrCo4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62972254
_cell_length_b 10.26885185
_cell_length_c 11.76020056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCrCo4P3
_chemical_formula_sum 'Er4 Cr4 Co16 P12'
_cell_volume 438.33893233
_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
Er Er0 1 0.25000000 0.58242325 0.70666523 1.0
Er Er1 1 0.25000000 0.91757675 0.20666523 1.0
Er Er2 1 0.75000000 0.41757675 0.29333477 1.0
Er Er3 1 0.75000000 0.08242325 0.79333477 1.0
Cr Cr4 1 0.25000000 0.70744747 0.99134899 1.0
Cr Cr5 1 0.25000000 0.79255253 0.49134899 1.0
Cr Cr6 1 0.75000000 0.29255253 0.00865101 1.0
Cr Cr7 1 0.75000000 0.20744747 0.50865101 1.0
Co Co8 1 0.25000000 0.40573365 0.48875770 1.0
Co Co9 1 0.25000000 0.09426635 0.98875770 1.0
Co Co10 1 0.75000000 0.59426635 0.51124230 1.0
Co Co11 1 0.75000000 0.90573365 0.01124230 1.0
Co Co12 1 0.25000000 0.22239825 0.17341000 1.0
Co Co13 1 0.25000000 0.27760175 0.67341000 1.0
Co Co14 1 0.75000000 0.77760175 0.82659000 1.0
Co Co15 1 0.75000000 0.72239825 0.32659000 1.0
Co Co16 1 0.25000000 0.88274319 0.70188816 1.0
Co Co17 1 0.25000000 0.61725681 0.20188816 1.0
Co Co18 1 0.75000000 0.11725681 0.29811184 1.0
Co Co19 1 0.75000000 0.38274319 0.79811184 1.0
Co Co20 1 0.25000000 0.46256241 0.93077609 1.0
Co Co21 1 0.25000000 0.03743759 0.43077609 1.0
Co Co22 1 0.75000000 0.53743759 0.06922391 1.0
Co Co23 1 0.75000000 0.96256241 0.56922391 1.0
P P24 1 0.25000000 0.42270523 0.11261129 1.0
P P25 1 0.25000000 0.07729477 0.61261129 1.0
P P26 1 0.75000000 0.57729477 0.88738871 1.0
P P27 1 0.75000000 0.92270523 0.38738871 1.0
P P28 1 0.25000000 0.26932260 0.86265645 1.0
P P29 1 0.25000000 0.23067740 0.36265645 1.0
P P30 1 0.75000000 0.73067740 0.13734355 1.0
P P31 1 0.75000000 0.76932260 0.63734355 1.0
P P32 1 0.25000000 0.59449362 0.38986571 1.0
P P33 1 0.25000000 0.90550638 0.88986571 1.0
P P34 1 0.75000000 0.40550638 0.61013429 1.0
P P35 1 0.75000000 0.09449362 0.11013429 1.0
