Er5Tm5(GePb3)2

高熵材料 HEA

MP-ID: mp-3294027 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er5Tm5(GePb3)2

MP-ID

mp-3294027

Elements

Sites

Density

10.8195

g/cm³

Volume

471.09

Å³

Cell a

9.1474

Cell b

9.1502

Cell c

6.4983

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

Amm2

Point Group

mm2

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
11.17	7.9227	1.6	(1,0,-1,0)
23.79	3.7409	4.4	(1,1,-2,1)
23.79	3.7402	2.3	(2,-1,-1,1)
27.45	3.2492	28.8	(0,0,0,2)
29.72	3.0063	1.9	(0,1,-1,2)
29.72	3.0062	3.8	(1,0,-1,2)
29.83	2.9953	7.8	(1,2,-3,0)
29.83	2.9949	3.9	(2,-3,1,0)
29.83	2.9949	3.9	(2,1,-3,0)
29.84	2.9942	3.9	(3,-2,-1,0)
29.84	2.9942	3.9	(3,-1,-2,0)
32.93	2.7202	51.8	(1,2,-3,1)
32.93	2.7199	51.4	(2,1,-3,1)
32.94	2.7194	51.7	(3,-1,-2,1)
33.84	2.6491	100.0	(1,1,-2,2)
33.84	2.6488	50.1	(2,-1,-1,2)
33.93	2.6417	31.3	(0,3,-3,0)
33.95	2.6409	31.0	(3,-3,0,0)
33.95	2.6409	31.0	(3,0,-3,0)
35.74	2.5125	3.2	(0,2,-2,2)
35.74	2.5122	3.2	(2,-2,0,2)
35.74	2.5122	3.2	(2,0,-2,2)
41.07	2.1980	1.4	(1,3,-4,0)
41.87	2.1578	7.0	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-0.75512

eV/atom

Energy/atom

-40.23774

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2377

eV/atom

Volume/atom

26.17

Å³

c/a Ratio

0.7104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3291

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

11.1039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5079

smaller = more stable mixing

VEC

8.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294027

Reference Citation

The crystal structure and related material properties of Er5Tm5(GePb3)2 were obtained from the Materials Project database (MP-ID: mp-3294027, 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_Er5Tm5(GePb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14737766
_cell_length_b   9.15018902
_cell_length_c   6.49830507
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98984738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Tm5(GePb3)2
_chemical_formula_sum   'Er5 Tm5 Ge2 Pb6'
_cell_volume   471.08776449
_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
  Er  Er0  1  0.74991644  0.00000000  0.75000000  1.0
  Er  Er1  1  0.99991177  0.25056201  0.25000000  1.0
  Er  Er2  1  0.00009787  0.74969158  0.75000000  1.0
  Er  Er3  1  0.74934876  0.74943799  0.25000000  1.0
  Er  Er4  1  0.25040629  0.25030842  0.75000000  1.0
  Tm  Tm5  1  0.25023005  0.00000000  0.25000000  1.0
  Tm  Tm6  1  0.33323288  0.66667885  0.00002288  1.0
  Tm  Tm7  1  0.66655603  0.33332115  0.00002288  1.0
  Tm  Tm8  1  0.66655603  0.33332115  0.49997712  1.0
  Tm  Tm9  1  0.33323288  0.66667885  0.49997712  1.0
  Ge  Ge10  1  0.00034943  1.00000000  0.00075020  1.0
  Ge  Ge11  1  0.00034943  1.00000000  0.49924980  1.0
  Pb  Pb12  1  0.60530199  0.00000000  0.25000000  1.0
  Pb  Pb13  1  0.39437540  1.00000000  0.75000000  1.0
  Pb  Pb14  1  0.00030444  0.60622651  0.25000000  1.0
  Pb  Pb15  1  0.99998344  0.39421350  0.75000000  1.0
  Pb  Pb16  1  0.39407793  0.39377349  0.25000000  1.0
  Pb  Pb17  1  0.60576994  0.60578650  0.75000000  1.0

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