ZrFeSe
弹性数据 ELAMP-ID: mp-961651 · Space group: F-43m (#216)
Basic Information
Formula
ZrFeSe
MP-ID
mp-961651
Elements
3
Sites
3
Density
7.4952
g/cm³
Volume
50.08
ų
Cell a
4.1373
Å
Cell b
4.1373
Å
Cell c
4.1373
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.38 | 3.3781 | 18.8 | (1,1,1) |
| 30.56 | 2.9255 | 32.9 | (1,1,0) |
| 43.76 | 2.0686 | 100.0 | (2,1,1) |
| 51.82 | 1.7641 | 7.9 | (2,2,1) |
| 54.31 | 1.6890 | 8.6 | (2,2,2) |
| 63.61 | 1.4628 | 15.7 | (2,2,0) |
| 70.10 | 1.3423 | 2.9 | (3,2,2) |
| 72.21 | 1.3083 | 11.2 | (3,2,1) |
| 80.40 | 1.1943 | 31.5 | (3,3,2) |
| 86.41 | 1.1260 | 2.1 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.69153
eV/atom
Energy/atom
-7.52941
eV/atom
Energy above Hull
0.3634
eV/atom
Uncorrected Energy
-7.3721
eV/atom
Volume/atom
16.69
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.092
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
KVRH
143.448
GPa
GVRH
68.035
GPa
Young's Modulus E
176.242
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.108
Vickers Hardness Est.
6.866
GPa
Ductility
Brittle
Anisotropy
0.143
Lame λ
98.091
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1430
Homogeneous Poisson ν
0.2950
Debye Temperature
452.0
K
Sound Velocity
3,363.2
m/s
Homogeneity
0.2950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961651
Reference Citation
The crystal structure and related material properties of ZrFeSe were obtained from the Materials Project database (MP-ID: mp-961651, 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_ZrFeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13728178
_cell_length_b 4.13728178
_cell_length_c 4.13728178
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeSe
_chemical_formula_sum 'Zr1 Fe1 Se1'
_cell_volume 50.07607751
_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 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
