BaDyCuTe3

弹性数据 ELA

MP-ID: mp-9503 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaDyCuTe3

MP-ID

mp-9503

Elements

Sites

Density

6.5097

g/cm³

Volume

380.68

Å³

Cell a

4.4394

Cell b

7.8205

Cell c

11.4351

α Angle

90.00

β Angle

90.00

γ Angle

106.49

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.80	7.4989	28.9	(0,1,0)
14.12	6.2708	1.3	(0,1,1)
19.52	4.5467	15.6	(0,1,2)
20.87	4.2568	1.5	(1,0,0)
23.73	3.7495	1.8	(0,2,0)
24.99	3.5628	5.6	(0,2,1)
26.23	3.3979	42.9	(0,1,3)
26.86	3.3195	54.1	(1,1,0)
27.99	3.1879	100.0	(1,1,1)
28.47	3.1354	11.4	(0,2,2)
31.16	2.8707	73.9	(1,1,2)
31.29	2.8588	38.8	(0,0,4)
31.51	2.8397	34.7	(1,0,3)
33.55	2.6712	7.6	(0,1,4)
35.87	2.5033	12.4	(1,1,3)
36.14	2.4854	5.3	(1,2,0)
36.81	2.4420	1.1	(0,3,1)
37.01	2.4287	1.3	(1,2,1)
37.91	2.3733	15.0	(1,0,4)
39.34	2.2903	34.4	(0,3,2)
39.54	2.2794	39.9	(1,2,2)
39.65	2.2734	15.8	(0,2,4)
40.65	2.2197	41.7	(2,-1,0)
41.27	2.1875	4.0	(0,1,5)

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Energy Properties

Formation Energy/atom

-1.45004

eV/atom

Energy/atom

-4.79445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.5835

eV/atom

Volume/atom

31.72

Å³

c/a Ratio

2.5758

Electronic Properties

Metallic

Non-metal

Band Gap

0.519

Direct Gap

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

36.445

GPa

G_VRH

14.922

GPa

Young's Modulus E

39.390

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.442

Vickers Hardness Est.

0.420

GPa

Ductility

Brittle

Anisotropy

4.499

Lame λ

26.497

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.4990

Homogeneous Poisson ν

0.3200

Debye Temperature

362.3

Sound Velocity

1,695.5

m/s

Homogeneity

0.3200

Related Tasks

Related computation task IDs (5)

aaadniks aaaeuddw aaaezlod aaaezpdy aaafsdla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9503

Reference Citation

The crystal structure and related material properties of BaDyCuTe3 were obtained from the Materials Project database (MP-ID: mp-9503, 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_BaDyCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43938400
_cell_length_b   7.82052388
_cell_length_c   11.43505800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.48886903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaDyCuTe3
_chemical_formula_sum   'Ba2 Dy2 Cu2 Te6'
_cell_volume   380.67896342
_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
  Ba  Ba0  1  0.25071700  0.50143400  0.25000000  1.0
  Ba  Ba1  1  0.74928300  0.49856600  0.75000000  1.0
  Dy  Dy2  1  0.50000000  0.00000000  0.50000000  1.0
  Dy  Dy3  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.03210100  0.06420200  0.75000000  1.0
  Cu  Cu5  1  0.96789900  0.93579800  0.25000000  1.0
  Te  Te6  1  0.86394800  0.72789600  0.43884800  1.0
  Te  Te7  1  0.13605200  0.27210400  0.56115200  1.0
  Te  Te8  1  0.13605200  0.27210400  0.93884800  1.0
  Te  Te9  1  0.86394800  0.72789600  0.06115200  1.0
  Te  Te10  1  0.42956600  0.85913200  0.75000000  1.0
  Te  Te11  1  0.57043400  0.14086800  0.25000000  1.0

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