ErCuSe2

Elasticity Data ELA

MP-ID: mp-675180 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

ErCuSe2

MP-ID

mp-675180

Elements

Sites

Density

7.1318

g/cm³

Volume

90.51

Å³

Cell a

4.0519

Cell b

4.0519

Cell c

6.3657

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.91	6.3657	27.9	(0,0,0,1)
25.38	3.5090	3.0	(1,0,-1,0)
25.38	3.5090	6.0	(1,-1,0,0)
28.03	3.1828	4.4	(0,0,0,2)
29.06	3.0731	100.0	(1,0,-1,1)
38.17	2.3575	63.2	(1,0,-1,2)
42.61	2.1219	6.0	(0,0,0,3)
44.73	2.0260	49.5	(2,-1,-1,0)
47.07	1.9305	2.7	(1,1,-2,1)
47.07	1.9305	5.4	(2,-1,-1,1)
50.25	1.8157	23.9	(1,0,-1,3)
53.62	1.7091	1.4	(1,1,-2,2)
53.62	1.7091	2.8	(2,-1,-1,2)
54.23	1.6915	11.6	(2,0,-2,1)
54.23	1.6915	5.8	(2,-2,0,1)
57.95	1.5914	3.0	(0,0,0,4)
60.23	1.5365	5.5	(2,0,-2,2)
60.23	1.5365	11.0	(2,-2,0,2)
63.49	1.4653	3.6	(1,1,-2,3)
63.49	1.4653	7.3	(2,-1,-1,3)
64.27	1.4493	4.4	(1,0,-1,4)
69.52	1.3522	6.0	(2,0,-2,3)
69.52	1.3522	3.0	(2,-2,0,3)
72.85	1.2984	2.4	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-1.40587

eV/atom

Energy/atom

-19.75470

eV/atom

Energy above Hull

0.0121

eV/atom

Uncorrected Energy

-19.7547

eV/atom

Volume/atom

22.63

Å³

c/a Ratio

1.5710

Electronic Properties

Metallic

Non-metal

Band Gap

1.046

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

65.035

GPa

G_VRH

28.853

GPa

Young's Modulus E

75.407

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.254

Vickers Hardness Est.

2.524

GPa

Ductility

Brittle

Anisotropy

0.758

Lame λ

45.800

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7580

Homogeneous Poisson ν

0.3070

Debye Temperature

432.7

Sound Velocity

2,248.6

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (6)

aaabngga aaaclsgu aaadvztt aaaegrct aaaeonrm aaafcudl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675180

Reference Citation

The crystal structure and related material properties of ErCuSe2 were obtained from the Materials Project database (MP-ID: mp-675180, 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_ErCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05189061
_cell_length_b   4.05189039
_cell_length_c   6.36567710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCuSe2
_chemical_formula_sum   'Er1 Cu1 Se2'
_cell_volume   90.50877072
_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
  Er  Er0  1  0.00000000  -0.00000000  0.48775732  1.0
  Cu  Cu1  1  0.66666700  0.33333300  0.87188527  1.0
  Se  Se2  1  0.33333300  0.66666700  0.75902894  1.0
  Se  Se3  1  0.66666700  0.33333300  0.25332848  1.0

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