ZrSe
Traditional Materials TRAMP-ID: mp-1183040 · Space group: P-6m2 (#187)
Basic Information
Formula
ZrSe
MP-ID
mp-1183040
Elements
2
Sites
2
Density
7.0258
g/cm³
Volume
40.22
ų
Cell a
3.5776
Å
Cell b
3.5776
Å
Cell c
3.6288
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 24.53 | 3.6288 | 1.4 | (0,0,0,1) |
| 28.82 | 3.0983 | 36.7 | (1,0,-1,0) |
| 28.82 | 3.0983 | 36.7 | (1,-1,0,0) |
| 28.82 | 3.0983 | 36.7 | (0,1,-1,0) |
| 38.20 | 2.3563 | 100.0 | (1,0,-1,1) |
| 38.20 | 2.3563 | 100.0 | (1,-1,0,1) |
| 38.20 | 2.3563 | 100.0 | (0,1,-1,1) |
| 50.29 | 1.8144 | 29.6 | (0,0,0,2) |
| 51.06 | 1.7888 | 28.3 | (2,-1,-1,0) |
| 51.06 | 1.7888 | 28.3 | (1,1,-2,0) |
| 51.06 | 1.7888 | 28.3 | (1,-2,1,0) |
| 59.00 | 1.5657 | 9.2 | (1,0,-1,2) |
| 59.00 | 1.5657 | 9.2 | (1,-1,0,2) |
| 59.00 | 1.5657 | 9.2 | (0,1,-1,2) |
| 59.69 | 1.5491 | 4.4 | (2,0,-2,0) |
| 59.69 | 1.5491 | 4.4 | (2,-2,0,0) |
| 59.69 | 1.5491 | 4.4 | (0,2,-2,0) |
| 65.52 | 1.4247 | 19.7 | (2,0,-2,1) |
| 65.52 | 1.4247 | 19.7 | (2,-2,0,1) |
| 65.52 | 1.4247 | 19.7 | (0,2,-2,1) |
| 74.49 | 1.2738 | 17.9 | (2,-1,-1,2) |
| 74.49 | 1.2738 | 17.9 | (1,1,-2,2) |
| 74.49 | 1.2738 | 17.9 | (1,-2,1,2) |
| 81.74 | 1.1781 | 3.6 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-1.55715
eV/atom
Energy/atom
-20.08783
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0878
eV/atom
Volume/atom
20.11
ų
c/a Ratio
1.0143
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.709
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183040
Reference Citation
The crystal structure and related material properties of ZrSe were obtained from the Materials Project database (MP-ID: mp-1183040, 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_ZrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57759301
_cell_length_b 3.57758647
_cell_length_c 3.62877119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe
_chemical_formula_sum 'Zr1 Se1'
_cell_volume 40.22270024
_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
Zr Zr0 1 0.33333400 0.66666800 0.25000000 1.0
Se Se1 1 0.66666800 0.33333400 0.75000100 1.0
