ErSe2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-9978 · Space group: P4/nmm (#129)
Basic Information
Formula
ErSe2
MP-ID
mp-9978
Elements
2
Sites
6
Density
8.0736
g/cm³
Volume
133.76
ų
Cell a
4.0334
Å
Cell b
4.0334
Å
Cell c
8.2222
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 21.62 | 4.1111 | 12.5 | (0,0,2) |
| 24.58 | 3.6212 | 59.6 | (1,0,1) |
| 31.06 | 2.8791 | 3.2 | (1,0,2) |
| 31.36 | 2.8521 | 40.0 | (1,1,0) |
| 32.67 | 2.7407 | 29.3 | (0,0,3) |
| 33.25 | 2.6946 | 63.2 | (1,1,1) |
| 38.41 | 2.3434 | 100.0 | (1,1,2) |
| 39.76 | 2.2669 | 62.4 | (1,0,3) |
| 44.05 | 2.0556 | 5.6 | (0,0,4) |
| 44.95 | 2.0167 | 57.1 | (2,0,0) |
| 45.92 | 1.9762 | 2.7 | (1,1,3) |
| 49.79 | 1.8314 | 5.4 | (1,0,4) |
| 50.40 | 1.8106 | 5.6 | (2,0,2) |
| 51.90 | 1.7619 | 16.3 | (2,1,1) |
| 55.64 | 1.6518 | 1.1 | (2,1,2) |
| 56.67 | 1.6244 | 23.9 | (2,0,3) |
| 60.83 | 1.5228 | 15.5 | (1,0,5) |
| 61.55 | 1.5068 | 34.5 | (2,1,3) |
| 64.76 | 1.4396 | 7.1 | (2,0,4) |
| 65.45 | 1.4260 | 18.5 | (2,2,0) |
| 65.52 | 1.4246 | 7.1 | (1,1,5) |
| 69.31 | 1.3558 | 4.0 | (2,1,4) |
| 69.81 | 1.3473 | 2.1 | (2,2,2) |
| 71.04 | 1.3269 | 3.2 | (3,0,1) |
Energy Properties
Formation Energy/atom
-1.74423
eV/atom
Energy/atom
-22.59375
eV/atom
Energy above Hull
0.0673
eV/atom
Uncorrected Energy
-22.5937
eV/atom
Volume/atom
22.29
ų
c/a Ratio
2.0385
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
KVRH
78.653
GPa
GVRH
40.498
GPa
Young's Modulus E
103.696
GPa
Poisson Ratio ν
0.280
Pugh Ratio K/G
1.942
Vickers Hardness Est.
5.018
GPa
Ductility
Brittle
Anisotropy
0.214
Lame λ
51.654
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.578
Family
Binary Alloy
Matrix Element
Se · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2140
Homogeneous Poisson ν
0.2800
Homogeneity
0.2800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9978
Reference Citation
The crystal structure and related material properties of ErSe2 were obtained from the Materials Project database (MP-ID: mp-9978, 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_ErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03340080
_cell_length_b 4.03340080
_cell_length_c 8.22222359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSe2
_chemical_formula_sum 'Er2 Se4'
_cell_volume 133.76178103
_cell_formula_units_Z 2
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 0.75000000 0.75000000 0.72692192 1.0
Er Er1 1 0.25000000 0.25000000 0.27307808 1.0
Se Se2 1 0.25000000 0.75000000 0.00000000 1.0
Se Se3 1 0.75000000 0.25000000 0.00000000 1.0
Se Se4 1 0.25000000 0.25000000 0.62967060 1.0
Se Se5 1 0.75000000 0.75000000 0.37032940 1.0
