TbDy(Cu2P)4

高熵材料 HEA

MP-ID: mp-3295480 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TbDy(Cu2P)4

MP-ID

mp-3295480

Elements

Sites

Density

8.0828

g/cm³

Volume

195.93

Å³

Cell a

7.1987

Cell b

7.1987

Cell c

3.7809

α Angle

90.00

β Angle

90.00

γ Angle

89.93

Space Group

Cmmm

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
17.41	5.0934	3.4	(1,1,0)
17.43	5.0870	3.4	(1,-1,0)
24.74	3.5993	10.5	(2,0,0)
24.74	3.5993	10.5	(0,2,0)
26.63	3.3473	30.0	(1,0,1)
29.42	3.0359	5.0	(1,1,1)
29.43	3.0345	4.7	(1,-1,1)
35.24	2.5467	8.2	(2,2,0)
35.29	2.5435	8.2	(2,-2,0)
36.65	2.4519	99.8	(2,1,1)
36.67	2.4504	100.0	(2,-1,1)
39.57	2.2773	21.5	(3,1,0)
39.57	2.2773	21.5	(1,3,0)
39.61	2.2756	42.5	(3,-1,0)
42.81	2.1122	22.7	(2,2,1)
42.85	2.1104	23.5	(2,-2,1)
44.73	2.0260	1.6	(3,0,1)
44.73	2.0260	1.6	(0,3,1)
45.40	1.9977	1.9	(3,2,0)
45.40	1.9977	1.9	(2,3,0)
45.46	1.9954	3.5	(3,-2,0)
46.56	1.9508	20.3	(3,1,1)
46.58	1.9497	19.4	(3,-1,1)
48.13	1.8904	40.0	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.60080

eV/atom

Energy/atom

-13.88587

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8859

eV/atom

Volume/atom

13.99

Å³

c/a Ratio

0.5252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.0579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3198

smaller = more stable mixing

VEC

9.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295480

Reference Citation

The crystal structure and related material properties of TbDy(Cu2P)4 were obtained from the Materials Project database (MP-ID: mp-3295480, 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…

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Raw CIF Data

# generated using pymatgen
data_TbDy(Cu2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19865399
_cell_length_b   7.19865312
_cell_length_c   3.78087815
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.92744846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy(Cu2P)4
_chemical_formula_sum   'Tb1 Dy1 Cu8 P4'
_cell_volume   195.92726622
_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
  Tb  Tb0  1  0.50000000  0.50000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66459995  0.91598996  0.50000000  1.0
  Cu  Cu3  1  0.16436062  0.58420124  0.00000000  1.0
  Cu  Cu4  1  0.41579876  0.83563938  0.00000000  1.0
  Cu  Cu5  1  0.91598996  0.66459995  0.50000000  1.0
  Cu  Cu6  1  0.83563938  0.41579876  0.00000000  1.0
  Cu  Cu7  1  0.58420124  0.16436062  0.00000000  1.0
  Cu  Cu8  1  0.08401004  0.33540005  0.50000000  1.0
  Cu  Cu9  1  0.33540005  0.08401004  0.50000000  1.0
  P  P10  1  0.28584162  0.28584162  0.00000000  1.0
  P  P11  1  0.71415838  0.71415838  0.00000000  1.0
  P  P12  1  0.78693891  0.21306109  0.50000000  1.0
  P  P13  1  0.21306109  0.78693891  0.50000000  1.0

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