Ba(CuSe)2

Elasticity Data ELA

MP-ID: mp-10437 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba(CuSe)2

MP-ID

mp-10437

Elements

Sites

Density

6.4060

g/cm³

Volume

109.48

Å³

Cell a

4.0740

Cell b

4.0740

Cell c

7.1976

α Angle

106.44

β Angle

106.44

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
13.42	6.5959	2.4	(0,0,1)
22.85	3.8926	2.0	(1,0,0)
27.04	3.2980	6.3	(0,0,2)
29.90	2.9885	100.0	(1,0,1)
31.04	2.8808	14.6	(1,1,-1)
33.96	2.6400	60.6	(1,1,0)
40.74	2.2146	22.6	(1,0,2)
41.63	2.1696	14.2	(1,1,1)
44.48	2.0370	42.7	(2,0,-1)
52.35	1.7478	32.7	(1,1,2)
52.82	1.7331	3.8	(2,0,1)
54.52	1.6832	35.9	(2,1,0)
55.75	1.6490	9.3	(0,0,4)
61.89	1.4992	13.0	(2,1,1)
64.72	1.4404	13.5	(2,2,-2)
65.19	1.4311	2.5	(1,1,3)
67.97	1.3792	1.8	(1,0,4)
71.47	1.3200	1.4	(2,2,0)
72.90	1.2975	7.6	(3,0,0)
73.51	1.2883	2.7	(3,1,-2)
73.95	1.2817	15.7	(2,0,3)
75.14	1.2644	11.1	(3,1,-1)
79.36	1.2075	3.2	(3,0,1)
79.95	1.2000	3.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.03763

eV/atom

Energy/atom

-4.45948

eV/atom

Energy above Hull

0.0369

eV/atom

Uncorrected Energy

-4.2707

eV/atom

Volume/atom

21.90

Å³

c/a Ratio

1.7667

Electronic Properties

Metallic

Non-metal

Band Gap

0.370

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

67.478

GPa

G_VRH

21.124

GPa

Young's Modulus E

57.384

GPa

Poisson Ratio ν

0.358

Pugh Ratio K/G

3.194

Vickers Hardness Est.

0.061

GPa

Ductility

Brittle

Anisotropy

1.108

Lame λ

53.395

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1080

Homogeneous Poisson ν

0.3580

Debye Temperature

324.5

Sound Velocity

2,043.9

m/s

Homogeneity

0.3580

Related Tasks

Related computation task IDs (5)

aaadmtds aaadssdv aaaeunrd aaafaqfv aaafsaew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10437

Reference Citation

The crystal structure and related material properties of Ba(CuSe)2 were obtained from the Materials Project database (MP-ID: mp-10437, 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_Ba(CuSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07403600
_cell_length_b   4.07403600
_cell_length_c   7.19758226
_cell_angle_alpha   106.44018438
_cell_angle_beta   106.44018438
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CuSe)2
_chemical_formula_sum   'Ba1 Cu2 Se2'
_cell_volume   109.47774125
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  Se  Se3  1  0.63713500  0.63713500  0.27427000  1.0
  Se  Se4  1  0.36286500  0.36286500  0.72573000  1.0

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