Basic Information
Formula
Y3P2Se
MP-ID
mp-3202719
Elements
3
Sites
6
Density
4.8657
g/cm³
Volume
139.11
ų
Cell a
6.9989
Å
Cell b
6.9989
Å
Cell c
6.9989
Å
α Angle
146.60
°
β Angle
131.95
°
γ Angle
59.78
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 14.60 | 6.0678 | 1.5 | (1,1,-1) |
| 17.19 | 5.1589 | 3.2 | (1,0,0) |
| 23.30 | 3.8183 | 4.1 | (1,0,-1) |
| 27.03 | 3.2988 | 14.0 | (2,1,-1) |
| 27.13 | 3.2865 | 14.6 | (1,-1,0) |
| 29.44 | 3.0339 | 2.7 | (2,2,-2) |
| 30.94 | 2.8898 | 1.5 | (2,0,-1) |
| 30.94 | 2.8898 | 4.5 | (0,2,-1) |
| 31.36 | 2.8523 | 100.0 | (2,1,-2) |
| 31.39 | 2.8497 | 50.7 | (1,-1,1) |
| 39.46 | 2.2838 | 1.6 | (1,-2,1) |
| 40.39 | 2.2331 | 2.9 | (3,2,-2) |
| 44.81 | 2.0226 | 17.1 | (3,3,-3) |
| 44.97 | 2.0160 | 17.8 | (3,0,-1) |
| 44.97 | 2.0160 | 53.3 | (0,3,-2) |
| 45.08 | 2.0113 | 17.9 | (1,-1,-1) |
| 53.17 | 1.7225 | 2.8 | (3,3,-2) |
| 53.27 | 1.7196 | 1.1 | (3,0,0) |
| 53.27 | 1.7196 | 1.1 | (0,3,-3) |
| 53.33 | 1.7179 | 1.1 | (2,-2,1) |
| 53.33 | 1.7179 | 1.1 | (1,-1,2) |
| 53.35 | 1.7173 | 2.1 | (3,0,-2) |
| 53.35 | 1.7173 | 2.1 | (1,2,0) |
| 55.73 | 1.6494 | 8.8 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-1.99737
eV/atom
Energy/atom
-17.54012
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5401
eV/atom
Volume/atom
23.19
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.1713
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.456%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5581
smaller = more stable mixing
VEC
3.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.378
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202719
Reference Citation
The crystal structure and related material properties of Y3P2Se were obtained from the Materials Project database (MP-ID: mp-3202719, 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_Y3P2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99887152
_cell_length_b 6.99887064
_cell_length_c 6.99887042
_cell_angle_alpha 146.59865484
_cell_angle_beta 131.94559621
_cell_angle_gamma 59.78411456
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3P2Se
_chemical_formula_sum 'Y3 P2 Se1'
_cell_volume 139.11248888
_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
Y Y0 1 0.50000000 0.00000000 0.50000000 1.0
Y Y1 1 0.17698783 0.67698783 0.50000000 1.0
Y Y2 1 0.82301217 0.32301217 0.50000000 1.0
P P3 1 0.66423917 0.66423917 0.00000000 1.0
P P4 1 0.33576083 0.33576083 1.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.00000000 1.0
