TmRh2

传统材料 TRA

MP-ID: mp-30865 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

TmRh2

MP-ID

mp-30865

Elements

Sites

Density

12.0862

g/cm³

Volume

102.97

Å³

Cell a

5.2611

Cell b

5.2611

Cell c

5.2611

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
34.08	2.6306	62.9	(1,0,-1)
34.08	2.6306	12.6	(1,-1,0)
40.20	2.2434	71.4	(2,1,0)
40.20	2.2434	100.0	(2,2,1)
42.07	2.1479	11.1	(0,0,2)
42.07	2.1479	33.2	(2,2,2)
61.01	1.5188	7.1	(1,0,3)
61.01	1.5188	14.2	(3,1,0)
61.01	1.5188	7.1	(1,3,0)
65.15	1.4319	20.4	(0,0,3)
65.15	1.4319	30.7	(3,3,3)
65.15	1.4319	3.4	(0,3,0)
71.76	1.3153	14.5	(2,0,-2)
71.76	1.3153	14.5	(4,2,2)
71.76	1.3153	14.5	(2,4,2)
81.89	1.1764	1.0	(3,2,-1)
81.89	1.1764	7.3	(4,3,1)
81.89	1.1764	4.2	(3,4,1)
85.60	1.1347	4.9	(1,0,4)
85.60	1.1347	3.3	(4,1,0)
85.60	1.1347	6.5	(4,4,3)
85.60	1.1347	4.9	(1,4,0)
86.83	1.1217	1.3	(0,2,4)
86.83	1.1217	5.4	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.76266

eV/atom

Energy/atom

-7.16637

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6268

eV/atom

Volume/atom

17.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

-5.957

GPa

G_VRH

-849.600

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

0.007

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-175.292

Lame λ

560.443

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Rh · 0.667

Related Tasks

Related computation task IDs (5)

aaadmqla aaadstme aaaelhvb aaaequzw aaafjgsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30865

Reference Citation

The crystal structure and related material properties of TmRh2 were obtained from the Materials Project database (MP-ID: mp-30865, 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_TmRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26113697
_cell_length_b   5.26113637
_cell_length_c   5.26113742
_cell_angle_alpha   59.99999971
_cell_angle_beta   60.00000347
_cell_angle_gamma   59.99999493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmRh2
_chemical_formula_sum   'Tm2 Rh4'
_cell_volume   102.97310528
_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  0.87500000  0.87500000  0.87500000  1.0
  Tm  Tm1  1  0.12500000  0.12500000  0.12500000  1.0
  Rh  Rh2  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh4  1  -0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh5  1  0.50000000  -0.00000000  0.50000000  1.0

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