YbTmTc3Ge4

高熵材料 HEA

MP-ID: mp-3294144 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

YbTmTc3Ge4

MP-ID

mp-3294144

Elements

Sites

Density

9.8572

g/cm³

Volume

312.17

Å³

Cell a

8.2256

Cell b

5.6017

Cell c

6.9680

α Angle

76.48

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
13.07	6.7749	2.0	(0,0,1)
16.95	5.2295	1.1	(1,0,1)
19.55	4.5412	3.6	(1,1,0)
21.33	4.1664	2.5	(1,1,1)
21.61	4.1128	4.1	(2,0,0)
25.33	3.5157	2.2	(2,0,1)
25.66	3.4721	4.2	(1,1,-1)
26.31	3.3874	5.2	(0,0,2)
27.17	3.2821	3.7	(2,1,0)
28.50	3.1320	12.5	(2,1,1)
29.67	3.0111	38.9	(1,1,2)
31.93	2.8029	15.4	(2,1,-1)
32.44	2.7599	36.3	(0,2,1)
32.89	2.7232	6.6	(0,2,0)
34.30	2.6147	24.8	(2,0,2)
35.29	2.5430	3.3	(2,1,2)
35.31	2.5416	100.0	(3,0,1)
36.04	2.4924	73.2	(1,1,-2)
36.70	2.4490	8.5	(3,1,0)
37.21	2.4161	44.0	(0,2,2)
38.40	2.3442	35.6	(0,2,-1)
38.85	2.3182	12.1	(1,2,2)
39.32	2.2917	37.4	(2,2,1)
39.46	2.2835	1.6	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.58400

eV/atom

Energy/atom

-23.36537

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3654

eV/atom

Volume/atom

17.34

Å³

c/a Ratio

0.8471

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5585

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.984%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3329

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294144

Reference Citation

The crystal structure and related material properties of YbTmTc3Ge4 were obtained from the Materials Project database (MP-ID: mp-3294144, 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_YbTmTc3Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22558938
_cell_length_b   5.60167793
_cell_length_c   6.96795038
_cell_angle_alpha   76.48070574
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTmTc3Ge4
_chemical_formula_sum   'Yb2 Tm2 Tc6 Ge8'
_cell_volume   312.16671168
_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
  Yb  Yb0  1  0.55299542  0.06883678  0.24535761  1.0
  Yb  Yb1  1  0.05299542  0.43116322  0.75464239  1.0
  Tm  Tm2  1  0.44082126  0.91776354  0.75444822  1.0
  Tm  Tm3  1  0.94082126  0.58223646  0.24555178  1.0
  Tc  Tc4  1  0.20919692  0.14102565  0.11400261  1.0
  Tc  Tc5  1  0.70919692  0.35897435  0.88599739  1.0
  Tc  Tc6  1  0.79090683  0.91038930  0.88613787  1.0
  Tc  Tc7  1  0.29090683  0.58961070  0.11386213  1.0
  Tc  Tc8  1  0.00309520  0.00199078  0.50424498  1.0
  Tc  Tc9  1  0.50309520  0.49800922  0.49575502  1.0
  Ge  Ge10  1  0.90835100  0.12318818  0.13691767  1.0
  Ge  Ge11  1  0.40835100  0.37681182  0.86308233  1.0
  Ge  Ge12  1  0.09658182  0.88076900  0.88376986  1.0
  Ge  Ge13  1  0.59658182  0.61923100  0.11623014  1.0
  Ge  Ge14  1  0.74629991  0.22305711  0.56131160  1.0
  Ge  Ge15  1  0.24629991  0.27694289  0.43868840  1.0
  Ge  Ge16  1  0.25175063  0.77994448  0.40913464  1.0
  Ge  Ge17  1  0.75175063  0.72005552  0.59086536  1.0

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