Basic Information
Formula
Y3PSe2
MP-ID
mp-3202505
Elements
3
Sites
6
Density
5.3460
g/cm³
Volume
141.52
ų
Cell a
7.0703
Å
Cell b
7.0703
Å
Cell c
7.0703
Å
α Angle
146.84
°
β Angle
132.40
°
γ Angle
59.24
°
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 |
|---|---|---|---|
| 17.13 | 5.1760 | 1.8 | (0,1,-1) |
| 23.20 | 3.8336 | 1.7 | (0,1,0) |
| 23.20 | 3.8336 | 1.7 | (1,0,-1) |
| 26.78 | 3.3284 | 2.0 | (1,2,-2) |
| 26.78 | 3.3284 | 2.0 | (2,1,-1) |
| 27.07 | 3.2945 | 4.6 | (0,0,1) |
| 29.06 | 3.0732 | 2.1 | (2,2,-2) |
| 30.79 | 2.9037 | 3.6 | (0,2,-1) |
| 30.79 | 2.9037 | 3.6 | (1,1,-2) |
| 31.11 | 2.8750 | 100.0 | (1,2,-1) |
| 31.35 | 2.8533 | 50.5 | (1,-1,1) |
| 39.37 | 2.2889 | 1.8 | (1,0,1) |
| 39.93 | 2.2579 | 5.0 | (2,3,-3) |
| 43.27 | 2.0910 | 1.4 | (1,3,-3) |
| 44.21 | 2.0488 | 16.7 | (3,3,-3) |
| 44.75 | 2.0252 | 53.3 | (0,3,-2) |
| 44.75 | 2.0252 | 17.8 | (3,0,-1) |
| 44.93 | 2.0174 | 18.1 | (1,-1,-1) |
| 55.19 | 1.6642 | 8.5 | (2,4,-4) |
| 55.19 | 1.6642 | 8.5 | (4,2,-2) |
| 55.46 | 1.6569 | 1.4 | (1,-3,2) |
| 55.81 | 1.6473 | 18.7 | (0,0,2) |
| 61.65 | 1.5044 | 1.4 | (1,4,-2) |
| 61.65 | 1.5044 | 1.4 | (3,2,-4) |
Energy Properties
Formation Energy/atom
-2.03707
eV/atom
Energy/atom
-18.46474
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.4647
eV/atom
Volume/atom
23.59
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
N/A
Solute Fraction
0.500
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.465
Family
Interstitial Alloy
Matrix Element
Y · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202505
Reference Citation
The crystal structure and related material properties of Y3PSe2 were obtained from the Materials Project database (MP-ID: mp-3202505, 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_Y3PSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07027274
_cell_length_b 7.07027388
_cell_length_c 7.07027328
_cell_angle_alpha 146.84202249
_cell_angle_beta 132.39828455
_cell_angle_gamma 59.23980483
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3PSe2
_chemical_formula_sum 'Y3 P1 Se2'
_cell_volume 141.51905188
_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 0.84802131 0.34802131 0.50000000 1.0
Y Y1 1 0.50000000 0.00000000 0.50000000 1.0
Y Y2 1 0.15197869 0.65197869 0.50000000 1.0
P P3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.67044981 0.67044981 0.00000000 1.0
Se Se5 1 0.32955019 0.32955019 1.00000000 1.0
