Y4Tm8GaCo5

高熵材料 HEA

MP-ID: mp-3294193 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y4Tm8GaCo5

MP-ID

mp-3294193

Elements

Sites

Density

8.2564

g/cm³

Volume

416.62

Å³

Cell a

8.1529

Cell b

8.1529

Cell c

8.1529

α Angle

110.44

β Angle

110.91

γ Angle

107.08

Space Group

Immm

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
13.20	6.7098	2.1	(0,1,0)
13.20	6.7098	2.1	(1,0,-1)
13.24	6.6892	7.6	(1,0,0)
13.24	6.6892	7.6	(0,1,-1)
13.50	6.5572	3.3	(0,0,1)
13.50	6.5572	3.3	(1,-1,0)
18.31	4.8447	24.8	(1,1,-1)
19.08	4.6504	4.1	(1,-1,-1)
19.20	4.6230	6.1	(1,-1,1)
23.37	3.8069	1.3	(1,0,1)
23.37	3.8069	2.5	(2,-1,0)
23.37	3.8069	1.3	(1,-2,1)
26.65	3.3446	5.7	(2,0,0)
26.65	3.3446	5.7	(0,2,-2)
27.20	3.2786	15.4	(0,0,2)
27.20	3.2786	15.4	(2,-2,0)
29.27	3.0511	10.3	(1,2,-1)
29.27	3.0511	10.3	(2,1,-2)
29.29	3.0491	11.9	(2,1,-1)
29.29	3.0491	11.9	(1,2,-2)
30.27	2.9528	13.5	(1,-2,-1)
30.27	2.9528	13.5	(2,-1,-2)
30.41	2.9394	17.8	(1,-1,-2)
30.41	2.9394	17.8	(2,-2,-1)

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Energy Properties

Formation Energy/atom

-0.20723

eV/atom

Energy/atom

-24.64261

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6426

eV/atom

Volume/atom

23.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1570

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0686

J/mol·K

Ω Parameter

1.6542

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2968

smaller = more stable mixing

VEC

9.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.443

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8736

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294193

Reference Citation

The crystal structure and related material properties of Y4Tm8GaCo5 were obtained from the Materials Project database (MP-ID: mp-3294193, 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_Y4Tm8GaCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15286121
_cell_length_b   8.15284984
_cell_length_c   8.15285899
_cell_angle_alpha   110.44418246
_cell_angle_beta   110.91170124
_cell_angle_gamma   107.08378203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Tm8GaCo5
_chemical_formula_sum   'Y4 Tm8 Ga1 Co5'
_cell_volume   416.61919876
_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
  Y  Y0  1  0.28789108  0.18757393  0.47546573  1.0
  Y  Y1  1  0.71210892  0.81242607  0.52453427  1.0
  Y  Y2  1  0.28789081  0.81243039  0.10031715  1.0
  Y  Y3  1  0.71210919  0.18756961  0.89968285  1.0
  Tm  Tm4  1  0.62039989  0.31570980  0.30469754  1.0
  Tm  Tm5  1  0.37960011  0.68429020  0.69530246  1.0
  Tm  Tm6  1  0.01100294  0.31570300  0.69530360  1.0
  Tm  Tm7  1  0.98899706  0.68429700  0.30469640  1.0
  Tm  Tm8  1  0.21760548  0.41026747  0.19266007  1.0
  Tm  Tm9  1  0.78239452  0.58973253  0.80733993  1.0
  Tm  Tm10  1  0.21760557  0.02494111  0.80733579  1.0
  Tm  Tm11  1  0.78239443  0.97505889  0.19266421  1.0
  Ga  Ga12  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co13  1  0.99999957  0.37943818  0.37943700  1.0
  Co  Co14  1  0.00000043  0.62056182  0.62056300  1.0
  Co  Co15  1  0.38711061  0.88710831  0.50000047  1.0
  Co  Co16  1  0.61288939  0.11289169  0.49999953  1.0
  Co  Co17  1  0.00000000  0.00000000  0.00000000  1.0

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