Tm(Cu2P)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295800 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Tm(Cu2P)2

MP-ID

mp-3295800

Elements

Sites

Density

8.3757

g/cm³

Volume

192.34

Å³

Cell a

3.7540

Cell b

7.1579

Cell c

7.1579

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.52	5.0614	5.0	(0,1,1)
24.88	3.5789	11.3	(0,2,0)
26.82	3.3245	16.4	(1,1,0)
29.63	3.0152	4.6	(1,1,1)
35.47	2.5307	8.4	(0,2,2)
36.90	2.4358	100.0	(1,2,1)
39.83	2.2635	42.4	(0,3,1)
43.11	2.0984	21.3	(1,2,2)
45.02	2.0137	2.0	(1,3,0)
45.70	1.9852	3.4	(0,3,2)
46.87	1.9384	18.1	(1,3,1)
48.50	1.8770	19.2	(2,0,0)
52.12	1.7550	2.3	(1,3,2)
52.73	1.7360	9.9	(0,4,1)
54.38	1.6871	3.9	(0,3,3)
55.26	1.6623	2.9	(2,2,0)
57.59	1.6006	3.5	(0,4,2)
58.58	1.5757	12.2	(1,4,1)
61.51	1.5076	3.5	(2,2,2)
64.49	1.4449	19.7	(2,3,1)
66.62	1.4038	4.2	(0,5,1)
68.84	1.3639	1.8	(2,3,2)
70.39	1.3376	21.9	(1,5,0)
70.90	1.3292	2.6	(0,5,2)

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Energy Properties

Formation Energy/atom

-0.58738

eV/atom

Energy/atom

-14.37486

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3749

eV/atom

Volume/atom

13.74

Å³

c/a Ratio

1.9068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.9789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2903

smaller = more stable mixing

VEC

9.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295800

Reference Citation

The crystal structure and related material properties of Tm(Cu2P)2 were obtained from the Materials Project database (MP-ID: mp-3295800, 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_Tm(Cu2P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75397314
_cell_length_b   7.15787103
_cell_length_c   7.15787103
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(Cu2P)2
_chemical_formula_sum   'Tm2 Cu8 P4'
_cell_volume   192.33525553
_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
  Tm  Tm0  1  0.00000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.16539015  0.58431510  1.0
  Cu  Cu3  1  0.50000000  0.83460985  0.41568490  1.0
  Cu  Cu4  1  0.00000000  0.33460985  0.08431510  1.0
  Cu  Cu5  1  0.00000000  0.66539015  0.91568490  1.0
  Cu  Cu6  1  0.50000000  0.58431510  0.16539015  1.0
  Cu  Cu7  1  0.50000000  0.41568490  0.83460985  1.0
  Cu  Cu8  1  0.00000000  0.08431510  0.33460985  1.0
  Cu  Cu9  1  0.00000000  0.91568490  0.66539015  1.0
  P  P10  1  0.50000000  0.71273490  0.71273490  1.0
  P  P11  1  0.50000000  0.28726510  0.28726510  1.0
  P  P12  1  0.00000000  0.78726510  0.21273490  1.0
  P  P13  1  0.00000000  0.21273490  0.78726510  1.0

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