TmSc(Ni2P)4

高熵材料 HEA

MP-ID: mp-3293837 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TmSc(Ni2P)4

MP-ID

mp-3293837

Elements

Sites

Density

7.8244

g/cm³

Volume

171.34

Å³

Cell a

3.5514

Cell b

6.9459

Cell c

6.9459

α Angle

89.88

β Angle

90.00

γ Angle

90.00

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
12.74	6.9458	94.7	(0,1,0)
25.07	3.5514	11.3	(1,0,0)
25.65	3.4729	13.9	(0,2,0)
28.22	3.1621	20.5	(1,1,0)
28.71	3.1090	29.2	(0,2,1)
28.77	3.1036	4.3	(0,2,-1)
28.77	3.1036	4.3	(0,1,-2)
31.09	2.8768	47.1	(1,1,-1)
36.18	2.4830	18.6	(1,2,0)
36.55	2.4584	10.6	(0,2,2)
36.63	2.4531	10.0	(0,2,-2)
38.48	2.3393	82.2	(1,2,1)
38.48	2.3393	82.2	(1,1,2)
38.52	2.3370	86.3	(1,2,-1)
38.52	2.3370	86.3	(1,1,-2)
38.90	2.3153	8.4	(0,3,0)
41.07	2.1979	77.7	(0,3,1)
41.12	2.1950	36.4	(0,3,-1)
41.12	2.1950	36.4	(0,1,-3)
44.84	2.0214	89.0	(1,2,2)
44.91	2.0184	26.4	(1,2,-2)
47.13	1.9284	1.2	(0,3,2)
47.23	1.9245	12.8	(0,3,-2)
47.23	1.9245	12.8	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.85520

eV/atom

Energy/atom

-13.59674

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5967

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.9558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.3535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2740

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293837

Reference Citation

The crystal structure and related material properties of TmSc(Ni2P)4 were obtained from the Materials Project database (MP-ID: mp-3293837, 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_TmSc(Ni2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55139955
_cell_length_b   6.94585861
_cell_length_c   6.94585795
_cell_angle_alpha   89.87526383
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSc(Ni2P)4
_chemical_formula_sum   'Tm1 Sc1 Ni8 P4'
_cell_volume   171.33667795
_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
  Tm  Tm0  1  0.00000000  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.16510396  0.58315736  1.0
  Ni  Ni3  1  0.50000000  0.83489604  0.41684264  1.0
  Ni  Ni4  1  0.00000000  0.33393467  0.08262013  1.0
  Ni  Ni5  1  0.00000000  0.66606533  0.91737987  1.0
  Ni  Ni6  1  0.50000000  0.58315736  0.16510396  1.0
  Ni  Ni7  1  0.50000000  0.41684264  0.83489604  1.0
  Ni  Ni8  1  0.00000000  0.08262013  0.33393467  1.0
  Ni  Ni9  1  0.00000000  0.91737987  0.66606533  1.0
  P  P10  1  0.50000000  0.72508279  0.72508279  1.0
  P  P11  1  0.50000000  0.27491721  0.27491721  1.0
  P  P12  1  0.00000000  0.78381505  0.21618495  1.0
  P  P13  1  0.00000000  0.21618495  0.78381505  1.0

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